3BC

TERT-BUTYL [(1S)-1-({(1R,2S,5S)-2-[(3S,10S)-3-(CYCLOPROPYLMETHYL)-12-METHYL-4,5,8,11-TETRAOXO-10-PHENYL-2,6,9,12-TETRAAZATRIDECAN-1 -OYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEX-3-YL}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE

Created:	2006-01-20
Last modified:	2024-09-27

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1 entries where 3BC is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	108
Chiral Atom Count	6
Bond Count	111
Aromatic Bond Count	6

2D diagram of 3BC

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Chemical Component Summary
Name	TERT-BUTYL [(1S)-1-({(1R,2S,5S)-2-[(3S,10S)-3-(CYCLOPROPYLMETHYL)-12-METHYL-4,5,8,11-TETRAOXO-10-PHENYL-2,6,9,12-TETRAAZATRIDECAN-1 -OYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEX-3-YL}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE
Synonyms	N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-ARGININE-N-PHENYLAMIDE
Systematic Name (OpenEye OEToolkits)	tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-cyclopropyl-4-[[2-[[(1S)-2-dimethylamino-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-3,4-dioxo-butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate
Formula	C₃₈ H₅₆ N₆ O₈
Molecular Weight	724.887
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N4C(C(=O)NC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)N(C)C)CC2CC2)C3C(C)(C3C4)C)C(NC(=O)OC(C)(C)C)C(C)(C)C
SMILES	CACTVS	3.341	CN(C)C(=O)[CH](NC(=O)CNC(=O)C(=O)[CH](CC1CC1)NC(=O)[CH]2[CH]3[CH](CN2C(=O)[CH](NC(=O)OC(C)(C)C)C(C)(C)C)C3(C)C)c4ccccc4
SMILES	OpenEye OEToolkits	1.5.0	CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC(CC3CC3)C(=O)C(=O)NCC(=O)NC(c4ccccc4)C(=O)N(C)C)C
Canonical SMILES	CACTVS	3.341	CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3(C)C)c4ccccc4
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC3CC3)C(=O)C(=O)NCC(=O)N[C@@H](c4ccccc4)C(=O)N(C)C)C
InChI	InChI	1.03	InChI=1S/C38H56N6O8/c1-36(2,3)30(42-35(51)52-37(4,5)6)34(50)44-20-23-26(38(23,7)8)28(44)31(47)40-24(18-21-16-17-21)29(46)32(48)39-19-25(45)41-27(33(49)43(9)10)22-14-12-11-13-15-22/h11-15,21,23-24,26-28,30H,16-20H2,1-10H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t23-,24-,26-,27-,28-,30+/m0/s1
InChIKey	InChI	1.03	WHFNHDUMWYGJDL-WYFABNACSA-N

Related Resource References

Resource Name	Reference
PubChem	11840907

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