(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

C31H45N7O5S — CID 58628972

IUPAC(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
SMILESCc1nc(-c2cnccn2)sc1C(=O)N1CCC(N(C)C(=O)[C@@H](NC(=O)[C@H](CC2CCCC2)CN(O)C=O)C(C)(C)C)CC1
InChIInChI=1S/C31H45N7O5S/c1-20-25(44-28(34-20)24-17-32-12-13-33-24)29(41)37-14-10-23(11-15-37)36(5)30(42)26(31(2,3)4)35-27(40)22(18-38(43)19-39)16-21-8-6-7-9-21/h12-13,17,19,21-23,26,43H,6-11,14-16,18H2,1-5H3,(H,35,40)/t22-,26-/m1/s1
InChIKeyGHFCGNUHJQZVEL-ATIYNZHBSA-N
MW627.81 g/mol
LogP3.55
Rot. Bonds11

About (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

(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 (PubChem CID 58628972) has the molecular formula C31H45N7O5S and a molecular weight of 627.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58628972
Molecular FormulaC31H45N7O5S
Molecular Weight627.81 g/mol
Exact Mass627.32
IUPAC Name(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
SMILESCc1nc(-c2cnccn2)sc1C(=O)N1CCC(N(C)C(=O)[C@@H](NC(=O)[C@H](CC2CCCC2)CN(O)C=O)C(C)(C)C)CC1
InChIInChI=1S/C31H45N7O5S/c1-20-25(44-28(34-20)24-17-32-12-13-33-24)29(41)37-14-10-23(11-15-37)36(5)30(42)26(31(2,3)4)35-27(40)22(18-38(43)19-39)16-21-8-6-7-9-21/h12-13,17,19,21-23,26,43H,6-11,14-16,18H2,1-5H3,(H,35,40)/t22-,26-/m1/s1
InChIKeyGHFCGNUHJQZVEL-ATIYNZHBSA-N
XLogP3.55
TPSA148.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.81
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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,3,3-trimethyl-N-[1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]butanamide
CID 58628960
(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-[[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
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-[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-oxo-1-(4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)butan-2-yl]-3-[formyl(hydroxy)amino]propanamide
CID 52933515
(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)-3,3-dimethyl-1-oxo-1-[4-(4,5,6,7-tetrafluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide
CID 74220896
4-[1-[2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N-methylbenzamide
CID 59979614
N-[1-[2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-fluorobenzamide
CID 72567596
(2S)-N-[(2R)-1-[4-[(4-acetamidophenyl)methylamino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 91173682

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-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-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-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]butanamide (CID 58628972) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(-c2cnccn2)sc1C(=O)N1CCC(N(C)C(=O)[C@@H](NC(=O)[C@H](CC2CCCC2)CN(O)C=O)C(C)(C)C)CC1.
What is the InChIKey of (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?
The InChIKey is GHFCGNUHJQZVEL-ATIYNZHBSA-N. The full InChI is InChI=1S/C31H45N7O5S/c1-20-25(44-28(34-20)24-17-32-12-13-33-24)29(41)37-14-10-23(11-15-37)36(5)30(42)26(31(2,3)4)35-27(40)22(18-38(43)19-39)16-21-8-6-7-9-21/h12-13,17,19,21-23,26,43H,6-11,14-16,18H2,1-5H3,(H,35,40)/t22-,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-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]butanamide?
(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 has a molecular weight of 627.81 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 9 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-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]butanamide is sourced from PubChem (CID 58628972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).