(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

C32H47N7O5 — CID 58628952

IUPAC(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
SMILESCc1nn(-c2ccccc2)nc1C(=O)N1CCC(N(C)C(=O)[C@@H](NC(=O)[C@H](CC2CCCC2)CN(O)C=O)C(C)(C)C)CC1
InChIInChI=1S/C32H47N7O5/c1-22-27(35-39(34-22)26-13-7-6-8-14-26)30(42)37-17-15-25(16-18-37)36(5)31(43)28(32(2,3)4)33-29(41)24(20-38(44)21-40)19-23-11-9-10-12-23/h6-8,13-14,21,23-25,28,44H,9-12,15-20H2,1-5H3,(H,33,41)/t24-,28-/m1/s1
InChIKeyXCTJCCCISDTKAQ-UFHPHHKVSA-N
MW609.77 g/mol
LogP3.21
Rot. Bonds11

About (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

(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 (PubChem CID 58628952) has the molecular formula C32H47N7O5 and a molecular weight of 609.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58628952
Molecular FormulaC32H47N7O5
Molecular Weight609.77 g/mol
Exact Mass609.36
IUPAC Name(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
SMILESCc1nn(-c2ccccc2)nc1C(=O)N1CCC(N(C)C(=O)[C@@H](NC(=O)[C@H](CC2CCCC2)CN(O)C=O)C(C)(C)C)CC1
InChIInChI=1S/C32H47N7O5/c1-22-27(35-39(34-22)26-13-7-6-8-14-26)30(42)37-17-15-25(16-18-37)36(5)31(43)28(32(2,3)4)33-29(41)24(20-38(44)21-40)19-23-11-9-10-12-23/h6-8,13-14,21,23-25,28,44H,9-12,15-20H2,1-5H3,(H,33,41)/t24-,28-/m1/s1
InChIKeyXCTJCCCISDTKAQ-UFHPHHKVSA-N
XLogP3.21
TPSA140.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.77
LogP ≤ 53.21
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

9-(5-Methyl-2-phenyltriazole-4-carbonyl)-3-(2-methylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 21926333
N-[4-[(3S)-2,5-dioxo-9-(2-phenylethyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 69635968
[4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamic acid
CID 69724078
[4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
CID 90968890
pyrrolidin-1-yl N-[(3S)-6,6-dimethyl-3-(5-methyl-2-phenyltriazole-4-carbonyl)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 91502554
N-(2-cyclopentylethyl)-5-methyl-2-phenyltriazole-4-carboxamide
CID 25674745
(2S)-N-methyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-2-carboxamide
CID 40380047
(2R)-N-methyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-2-carboxamide
CID 40380048
N-methyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-4-carboxamide
CID 45800986
N-methyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-2-carboxamide
CID 51078235
N-[1-[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]piperidin-4-yl]cyclohexanecarboxamide
CID 56166111
N-(2-amino-2-oxo-1-phenylethyl)-5-methyl-2-phenyltriazole-4-carboxamide
CID 56810711

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-(5-methyl-2-phenyltriazole-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-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]butanamide (CID 58628952) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nn(-c2ccccc2)nc1C(=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-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]butanamide?
The InChIKey is XCTJCCCISDTKAQ-UFHPHHKVSA-N. The full InChI is InChI=1S/C32H47N7O5/c1-22-27(35-39(34-22)26-13-7-6-8-14-26)30(42)37-17-15-25(16-18-37)36(5)31(43)28(32(2,3)4)33-29(41)24(20-38(44)21-40)19-23-11-9-10-12-23/h6-8,13-14,21,23-25,28,44H,9-12,15-20H2,1-5H3,(H,33,41)/t24-,28-/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-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]butanamide?
(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 has a molecular weight of 609.77 g/mol, XLogP of 3.21, 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-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]butanamide is sourced from PubChem (CID 58628952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).