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

C36H55N5O6S — CID 137360997

IUPAC4-[[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
SMILESCCC(C)C(NC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)C(CC(O)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C36H55N5O6S/c1-9-23(4)30(39-35(47)36(6)16-13-17-40(36)7)33(44)41(8)28(22(2)3)20-29(42)32-38-27(21-48-32)31(43)37-26(18-24(5)34(45)46)19-25-14-11-10-12-15-25/h10-12,14-15,21-24,26,28-30,42H,9,13,16-20H2,1-8H3,(H,37,43)(H,39,47)(H,45,46)/t23?,24?,26?,28?,29?,30?,36-/m1/s1
InChIKeyPQPDOBLKBTZNIU-NZHNSEGVSA-N
MW685.93 g/mol
LogP4.52
Rot. Bonds17

About 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

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 (PubChem CID 137360997) has the molecular formula C36H55N5O6S and a molecular weight of 685.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID137360997
Molecular FormulaC36H55N5O6S
Molecular Weight685.93 g/mol
Exact Mass685.39
IUPAC Name4-[[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
SMILESCCC(C)C(NC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)C(CC(O)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C36H55N5O6S/c1-9-23(4)30(39-35(47)36(6)16-13-17-40(36)7)33(44)41(8)28(22(2)3)20-29(42)32-38-27(21-48-32)31(43)37-26(18-24(5)34(45)46)19-25-14-11-10-12-15-25/h10-12,14-15,21-24,26,28-30,42H,9,13,16-20H2,1-8H3,(H,37,43)(H,39,47)(H,45,46)/t23?,24?,26?,28?,29?,30?,36-/m1/s1
InChIKeyPQPDOBLKBTZNIU-NZHNSEGVSA-N
XLogP4.52
TPSA152.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.93
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

[(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)-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
(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-[[(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
(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)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 156516056
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-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(3R)-2-methyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 129208146
4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 172790895
(2S,4R)-4-[[2-[(1S,3S)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 138456077
(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(3-methylbutanoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
CID 130364552
2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
CID 137407012

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C(NC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)C(CC(O)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)cs1)C(C)C.
What is the InChIKey of 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?
The InChIKey is PQPDOBLKBTZNIU-NZHNSEGVSA-N. The full InChI is InChI=1S/C36H55N5O6S/c1-9-23(4)30(39-35(47)36(6)16-13-17-40(36)7)33(44)41(8)28(22(2)3)20-29(42)32-38-27(21-48-32)31(43)37-26(18-24(5)34(45)46)19-25-14-11-10-12-15-25/h10-12,14-15,21-24,26,28-30,42H,9,13,16-20H2,1-8H3,(H,37,43)(H,39,47)(H,45,46)/t23?,24?,26?,28?,29?,30?,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 685.93 g/mol, XLogP of 4.52, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137360997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).