B3G

(1R,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

Created:	2017-07-31
Last modified:	2024-09-27

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1 entries where B3G is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	67
Chiral Atom Count	4
Bond Count	68
Aromatic Bond Count	6

2D diagram of B3G

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Chemical Component Summary
Name	(1R,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Systematic Name (OpenEye OEToolkits)	(1~{R},2~{S})-2-[[(2~{S})-2-[2-(3-chlorophenyl)ethoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid
Formula	C₂₂ H₃₂ Cl N₃ O₈ S
Molecular Weight	534.023
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(=O)NCCC1CC(NC(C(NC(=O)OCCc2cccc(c2)Cl)CC(C)C)=O)C(O)S(=O)(O)=O
SMILES	CACTVS	3.385	CC(C)C[CH](NC(=O)OCCc1cccc(Cl)c1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
SMILES	OpenEye OEToolkits	2.0.6	CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCCc2cccc(c2)Cl
Canonical SMILES	CACTVS	3.385	CC(C)C[C@H](NC(=O)OCCc1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OCCc2cccc(c2)Cl
InChI	InChI	1.03	InChI=1S/C22H32ClN3O8S/c1-13(2)10-17(26-22(30)34-9-7-14-4-3-5-16(23)11-14)20(28)25-18(21(29)35(31,32)33)12-15-6-8-24-19(15)27/h3-5,11,13,15,17-18,21,29H,6-10,12H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t15-,17-,18-,21+/m0/s1
InChIKey	InChI	1.03	OKWOXOSOFIECOU-QUJKESNLSA-N

Related Resource References

Resource Name	Reference
PubChem	137348974

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