(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]phenyl]-2-methylpentanoic acid

C48H70N8O10S — CID 130343485

IUPAC(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]phenyl]-2-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)CNC(=O)CCCCCN3C(=O)C=CC3=O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C48H70N8O10S/c1-9-30(4)42(53-47(66)48(6)21-13-22-54(48)7)45(63)55(8)36(29(2)3)26-37(57)44-52-35(28-67-44)43(62)51-34(24-31(5)46(64)65)25-32-15-17-33(18-16-32)50-39(59)27-49-38(58)14-11-10-12-23-56-40(60)19-20-41(56)61/h15-20,28-31,34,36-37,42,57H,9-14,21-27H2,1-8H3,(H,49,58)(H,50,59)(H,51,62)(H,53,66)(H,64,65)/t30-,31-,34+,36+,37+,42-,48+/m0/s1
InChIKeyMWBKCUMJPFEMSD-AURBZSBCSA-N
MW951.20 g/mol
LogP4.06
Rot. Bonds26

About (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]phenyl]-2-methylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]phenyl]-2-methylpentanoic acid (PubChem CID 130343485) has the molecular formula C48H70N8O10S and a molecular weight of 951.20 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]phenyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]phenyl]-2-methylpentanoic acid
PubChem CID130343485
Molecular FormulaC48H70N8O10S
Molecular Weight951.20 g/mol
Exact Mass950.49
IUPAC Name(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]phenyl]-2-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)CNC(=O)CCCCCN3C(=O)C=CC3=O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C48H70N8O10S/c1-9-30(4)42(53-47(66)48(6)21-13-22-54(48)7)45(63)55(8)36(29(2)3)26-37(57)44-52-35(28-67-44)43(62)51-34(24-31(5)46(64)65)25-32-15-17-33(18-16-32)50-39(59)27-49-38(58)14-11-10-12-23-56-40(60)19-20-41(56)61/h15-20,28-31,34,36-37,42,57H,9-14,21-27H2,1-8H3,(H,49,58)(H,50,59)(H,51,62)(H,53,66)(H,64,65)/t30-,31-,34+,36+,37+,42-,48+/m0/s1
InChIKeyMWBKCUMJPFEMSD-AURBZSBCSA-N
XLogP4.06
TPSA247.75 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.20
LogP ≤ 54.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]phenyl]-2-methylpentanoic acid with MolForge

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Related Compounds

4-[[2-[3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 137360997
(2S,4R)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid
CID 130343005
4-[[2-[1-acetyloxy-3-[[2-[(1,2-dimethylpyrrolidine-2-carbonyl)amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2-methylpentanoic acid
CID 139291193
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[(1,2-dimethylpiperidine-2-carbonyl)amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid
CID 118431279
4-[[2-[1-acetyloxy-3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]phenyl]-2-methylpentanoic acid
CID 137361056
[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-[4-[[(2R,4S)-5-hydrazinyl-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate
CID 155014310
(2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid
CID 67613222
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118949547
2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 130343000
(2S,4R)-4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-[2-(1,2-dimethylazetidin-2-yl)-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid
CID 159676759
ethyl 2-[3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 137361133
(2S,4S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methylpentanoic acid
CID 174025376

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]phenyl]-2-methylpentanoic acid?
The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]phenyl]-2-methylpentanoic acid (CID 130343485) is (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]phenyl]-2-methylpentanoic acid.
What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]phenyl]-2-methylpentanoic acid?
The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]phenyl]-2-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)CNC(=O)CCCCCN3C(=O)C=CC3=O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.
What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]phenyl]-2-methylpentanoic acid?
The InChIKey is MWBKCUMJPFEMSD-AURBZSBCSA-N. The full InChI is InChI=1S/C48H70N8O10S/c1-9-30(4)42(53-47(66)48(6)21-13-22-54(48)7)45(63)55(8)36(29(2)3)26-37(57)44-52-35(28-67-44)43(62)51-34(24-31(5)46(64)65)25-32-15-17-33(18-16-32)50-39(59)27-49-38(58)14-11-10-12-23-56-40(60)19-20-41(56)61/h15-20,28-31,34,36-37,42,57H,9-14,21-27H2,1-8H3,(H,49,58)(H,50,59)(H,51,62)(H,53,66)(H,64,65)/t30-,31-,34+,36+,37+,42-,48+/m0/s1.
What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]phenyl]-2-methylpentanoic acid?
(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]phenyl]-2-methylpentanoic acid has a molecular weight of 951.20 g/mol, XLogP of 4.06, 26 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]phenyl]-2-methylpentanoic acid is sourced from PubChem (CID 130343485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).