(2S,4S)-1-[2-[4-[2-chloro-3-(2,5-diamino-5-oxopentoxy)phenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride

C38H52Cl2N6O6S — CID 166748085

IUPAC(2S,4S)-1-[2-[4-[2-chloro-3-(2,5-diamino-5-oxopentoxy)phenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)C(NC(=O)CCCc2cccc(OCC(N)CCC(N)=O)c2Cl)C(C)(C)C)cc1.Cl
InChIInChI=1S/C38H51ClN6O6S.ClH/c1-22(24-12-14-26(15-13-24)34-23(2)42-21-52-34)43-36(49)29-18-28(46)19-45(29)37(50)35(38(3,4)5)44-32(48)11-7-9-25-8-6-10-30(33(25)39)51-20-27(40)16-17-31(41)47;/h6,8,10,12-15,21-22,27-29,35,46H,7,9,11,16-20,40H2,1-5H3,(H2,41,47)(H,43,49)(H,44,48);1H/t22?,27?,28-,29-,35?;/m0./s1
InChIKeyQMRZIKVKGQCCOY-SDYBCTMGSA-N
MW791.84 g/mol
LogP4.86
Rot. Bonds16

About (2S,4S)-1-[2-[4-[2-chloro-3-(2,5-diamino-5-oxopentoxy)phenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride

(2S,4S)-1-[2-[4-[2-chloro-3-(2,5-diamino-5-oxopentoxy)phenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 166748085) has the molecular formula C38H52Cl2N6O6S and a molecular weight of 791.84 g/mol. Its IUPAC name is (2S,4S)-1-[2-[4-[2-chloro-3-(2,5-diamino-5-oxopentoxy)phenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-1-[2-[4-[2-chloro-3-(2,5-diamino-5-oxopentoxy)phenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID166748085
Molecular FormulaC38H52Cl2N6O6S
Molecular Weight791.84 g/mol
Exact Mass790.30
IUPAC Name(2S,4S)-1-[2-[4-[2-chloro-3-(2,5-diamino-5-oxopentoxy)phenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)C(NC(=O)CCCc2cccc(OCC(N)CCC(N)=O)c2Cl)C(C)(C)C)cc1.Cl
InChIInChI=1S/C38H51ClN6O6S.ClH/c1-22(24-12-14-26(15-13-24)34-23(2)42-21-52-34)43-36(49)29-18-28(46)19-45(29)37(50)35(38(3,4)5)44-32(48)11-7-9-25-8-6-10-30(33(25)39)51-20-27(40)16-17-31(41)47;/h6,8,10,12-15,21-22,27-29,35,46H,7,9,11,16-20,40H2,1-5H3,(H2,41,47)(H,43,49)(H,44,48);1H/t22?,27?,28-,29-,35?;/m0./s1
InChIKeyQMRZIKVKGQCCOY-SDYBCTMGSA-N
XLogP4.86
TPSA189.97 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500791.84
LogP ≤ 54.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S,4S)-1-[2-[4-[2-chloro-3-(2,5-diamino-5-oxopentoxy)phenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamate
CID 155189536
(4R)-1-[(2S)-2-[4-[3-[(2S)-2,5-diamino-5-oxopentoxy]-2,5-difluorophenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 175845287
N-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]-2-methylpentanediamide
CID 167677903
(2S,4R)-1-[(2S)-2-[5-[3-[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentoxy]-2-chlorophenyl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155188728
(2S,11S)-11-amino-N-[(2S)-5-amino-1-[2-chloro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 166012765
(2S)-2-amino-N-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2-methylphenyl]pentanediamide;hydrochloride
CID 167610653
(2S,4R)-1-[(2S)-2-[6-[3-[(2S)-2,5-diamino-5-oxopentoxy]-5-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 167614002
tert-butyl N-[5-amino-1-[2-fluoro-3-[6-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate
CID 174202995
(2S)-2-amino-N-[2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenyl]pentanediamide
CID 155188599
(2S,4R)-1-[(2S)-2-[6-[3-(5-amino-5-oxopentoxy)-5-chloro-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 175935222
tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamate
CID 156858813
[2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[2-chloro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
CID 166754430

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[4-[2-chloro-3-(2,5-diamino-5-oxopentoxy)phenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-1-[2-[4-[2-chloro-3-(2,5-diamino-5-oxopentoxy)phenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride (CID 166748085) is (2S,4S)-1-[2-[4-[2-chloro-3-(2,5-diamino-5-oxopentoxy)phenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-1-[2-[4-[2-chloro-3-(2,5-diamino-5-oxopentoxy)phenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-1-[2-[4-[2-chloro-3-(2,5-diamino-5-oxopentoxy)phenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)C(NC(=O)CCCc2cccc(OCC(N)CCC(N)=O)c2Cl)C(C)(C)C)cc1.Cl.
What is the InChIKey of (2S,4S)-1-[2-[4-[2-chloro-3-(2,5-diamino-5-oxopentoxy)phenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is QMRZIKVKGQCCOY-SDYBCTMGSA-N. The full InChI is InChI=1S/C38H51ClN6O6S.ClH/c1-22(24-12-14-26(15-13-24)34-23(2)42-21-52-34)43-36(49)29-18-28(46)19-45(29)37(50)35(38(3,4)5)44-32(48)11-7-9-25-8-6-10-30(33(25)39)51-20-27(40)16-17-31(41)47;/h6,8,10,12-15,21-22,27-29,35,46H,7,9,11,16-20,40H2,1-5H3,(H2,41,47)(H,43,49)(H,44,48);1H/t22?,27?,28-,29-,35?;/m0./s1.
What are the key properties of (2S,4S)-1-[2-[4-[2-chloro-3-(2,5-diamino-5-oxopentoxy)phenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S,4S)-1-[2-[4-[2-chloro-3-(2,5-diamino-5-oxopentoxy)phenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 791.84 g/mol, XLogP of 4.86, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[4-[2-chloro-3-(2,5-diamino-5-oxopentoxy)phenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 166748085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).