(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3-methyl-2-pyridinyl)diazinane-3-carboxamide

C21H31N5O4 — CID 155511474

IUPAC(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3-methyl-2-pyridinyl)diazinane-3-carboxamide
SMILESCc1cccnc1NC(=O)[C@@H]1CCCNN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIInChI=1S/C21H31N5O4/c1-15-6-4-10-22-19(15)24-20(28)18-9-5-11-23-26(18)21(29)17(13-25(30)14-27)12-16-7-2-3-8-16/h4,6,10,14,16-18,23,30H,2-3,5,7-9,11-13H2,1H3,(H,22,24,28)/t17-,18+/m1/s1
InChIKeyYKYKLDYMNMLXCF-MSOLQXFVSA-N
MW417.51 g/mol
LogP1.87
Rot. Bonds8

About (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3-methyl-2-pyridinyl)diazinane-3-carboxamide

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3-methyl-2-pyridinyl)diazinane-3-carboxamide (PubChem CID 155511474) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3-methyl-2-pyridinyl)diazinane-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3-methyl-2-pyridinyl)diazinane-3-carboxamide
PubChem CID155511474
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3-methyl-2-pyridinyl)diazinane-3-carboxamide
SMILESCc1cccnc1NC(=O)[C@@H]1CCCNN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIInChI=1S/C21H31N5O4/c1-15-6-4-10-22-19(15)24-20(28)18-9-5-11-23-26(18)21(29)17(13-25(30)14-27)12-16-7-2-3-8-16/h4,6,10,14,16-18,23,30H,2-3,5,7-9,11-13H2,1H3,(H,22,24,28)/t17-,18+/m1/s1
InChIKeyYKYKLDYMNMLXCF-MSOLQXFVSA-N
XLogP1.87
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3-methyl-2-pyridinyl)diazinane-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3-methyl-2-pyridinyl)diazinane-3-carboxamide (CID 155511474) is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3-methyl-2-pyridinyl)diazinane-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3-methyl-2-pyridinyl)diazinane-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3-methyl-2-pyridinyl)diazinane-3-carboxamide is Cc1cccnc1NC(=O)[C@@H]1CCCNN1C(=O)[C@H](CC1CCCC1)CN(O)C=O.
What is the InChIKey of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3-methyl-2-pyridinyl)diazinane-3-carboxamide?
The InChIKey is YKYKLDYMNMLXCF-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-15-6-4-10-22-19(15)24-20(28)18-9-5-11-23-26(18)21(29)17(13-25(30)14-27)12-16-7-2-3-8-16/h4,6,10,14,16-18,23,30H,2-3,5,7-9,11-13H2,1H3,(H,22,24,28)/t17-,18+/m1/s1.
What are the key properties of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3-methyl-2-pyridinyl)diazinane-3-carboxamide?
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3-methyl-2-pyridinyl)diazinane-3-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3-methyl-2-pyridinyl)diazinane-3-carboxamide is sourced from PubChem (CID 155511474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).