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

C21H30N4O4 — CID 155511457

IUPAC(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-phenyldiazinane-3-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C21H30N4O4/c26-15-24(29)14-17(13-16-7-4-5-8-16)21(28)25-19(11-6-12-22-25)20(27)23-18-9-2-1-3-10-18/h1-3,9-10,15-17,19,22,29H,4-8,11-14H2,(H,23,27)/t17-,19+/m1/s1
InChIKeyYOPJFYFRCXSDMU-MJGOQNOKSA-N
MW402.50 g/mol
LogP2.16
Rot. Bonds8

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

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-phenyldiazinane-3-carboxamide (PubChem CID 155511457) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-phenyldiazinane-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-phenyldiazinane-3-carboxamide
PubChem CID155511457
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-phenyldiazinane-3-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C21H30N4O4/c26-15-24(29)14-17(13-16-7-4-5-8-16)21(28)25-19(11-6-12-22-25)20(27)23-18-9-2-1-3-10-18/h1-3,9-10,15-17,19,22,29H,4-8,11-14H2,(H,23,27)/t17-,19+/m1/s1
InChIKeyYOPJFYFRCXSDMU-MJGOQNOKSA-N
XLogP2.16
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-phenyldiazinane-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-phenyldiazinane-3-carboxamide (CID 155511457) is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-phenyldiazinane-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-phenyldiazinane-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-phenyldiazinane-3-carboxamide is O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccccc1.
What is the InChIKey of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-phenyldiazinane-3-carboxamide?
The InChIKey is YOPJFYFRCXSDMU-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H30N4O4/c26-15-24(29)14-17(13-16-7-4-5-8-16)21(28)25-19(11-6-12-22-25)20(27)23-18-9-2-1-3-10-18/h1-3,9-10,15-17,19,22,29H,4-8,11-14H2,(H,23,27)/t17-,19+/m1/s1.
What are the key properties of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-phenyldiazinane-3-carboxamide?
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-phenyldiazinane-3-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-phenyldiazinane-3-carboxamide is sourced from PubChem (CID 155511457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).