(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]butanamide

C31H44N6O5S — CID 58628960

IUPAC(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]butanamide
SMILESCN(C(=O)[C@@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(C)(C)C)C1CCN(C(=O)c2csc(-c3ccncc3)n2)CC1
InChIInChI=1S/C31H44N6O5S/c1-31(2,3)26(34-27(39)23(18-37(42)20-38)17-21-7-5-6-8-21)30(41)35(4)24-11-15-36(16-12-24)29(40)25-19-43-28(33-25)22-9-13-32-14-10-22/h9-10,13-14,19-21,23-24,26,42H,5-8,11-12,15-18H2,1-4H3,(H,34,39)/t23-,26-/m1/s1
InChIKeyFEOFPHQHVZWAHJ-ZEQKJWHPSA-N
MW612.80 g/mol
LogP3.84
Rot. Bonds11

About (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]butanamide

(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]butanamide (PubChem CID 58628960) has the molecular formula C31H44N6O5S and a molecular weight of 612.80 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]butanamide
PubChem CID58628960
Molecular FormulaC31H44N6O5S
Molecular Weight612.80 g/mol
Exact Mass612.31
IUPAC Name(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]butanamide
SMILESCN(C(=O)[C@@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(C)(C)C)C1CCN(C(=O)c2csc(-c3ccncc3)n2)CC1
InChIInChI=1S/C31H44N6O5S/c1-31(2,3)26(34-27(39)23(18-37(42)20-38)17-21-7-5-6-8-21)30(41)35(4)24-11-15-36(16-12-24)29(40)25-19-43-28(33-25)22-9-13-32-14-10-22/h9-10,13-14,19-21,23-24,26,42H,5-8,11-12,15-18H2,1-4H3,(H,34,39)/t23-,26-/m1/s1
InChIKeyFEOFPHQHVZWAHJ-ZEQKJWHPSA-N
XLogP3.84
TPSA136.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.80
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-N,3,3-trimethylbutanamide
CID 58628935
(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N,3,3-trimethylbutanamide
CID 58628941
N-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethylbutanamide
CID 76842978
(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]butanamide
CID 58628972
(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]butanamide
CID 58628952
(2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-[2-[(dimethylamino)methyl]furan-3-carbonyl]piperidin-4-yl]-N,3,3-trimethylbutanamide
CID 142820473
(2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(1,2,5-trimethylpyrrole-3-carbonyl)piperidin-4-yl]butanamide
CID 142820471
2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-piperidin-4-ylbutanamide
CID 76843012
(2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[(1R)-7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide
CID 142706636
(2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[4-(4,7-difluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide
CID 74221028
(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[(3R)-3-[methyl-[(2,4,5-trifluorophenyl)methyl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide
CID 78319357
(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[(3R)-3-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide
CID 78320897

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]butanamide?
The IUPAC name of (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]butanamide (CID 58628960) is (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]butanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]butanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]butanamide is CN(C(=O)[C@@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(C)(C)C)C1CCN(C(=O)c2csc(-c3ccncc3)n2)CC1.
What is the InChIKey of (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]butanamide?
The InChIKey is FEOFPHQHVZWAHJ-ZEQKJWHPSA-N. The full InChI is InChI=1S/C31H44N6O5S/c1-31(2,3)26(34-27(39)23(18-37(42)20-38)17-21-7-5-6-8-21)30(41)35(4)24-11-15-36(16-12-24)29(40)25-19-43-28(33-25)22-9-13-32-14-10-22/h9-10,13-14,19-21,23-24,26,42H,5-8,11-12,15-18H2,1-4H3,(H,34,39)/t23-,26-/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]butanamide?
(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]butanamide has a molecular weight of 612.80 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethyl-N-[1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]butanamide is sourced from PubChem (CID 58628960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).