(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)-2-pyridinyl]diazinane-3-carboxamide

C22H34N6O4 — CID 155553287

IUPAC(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)-2-pyridinyl]diazinane-3-carboxamide
SMILESCN(C)c1cccc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1
InChIInChI=1S/C22H34N6O4/c1-26(2)20-11-5-10-19(24-20)25-21(30)18-9-6-12-23-28(18)22(31)17(14-27(32)15-29)13-16-7-3-4-8-16/h5,10-11,15-18,23,32H,3-4,6-9,12-14H2,1-2H3,(H,24,25,30)/t17-,18+/m1/s1
InChIKeyITXPYFKTTDNLPN-MSOLQXFVSA-N
MW446.55 g/mol
LogP1.63
Rot. Bonds9

About (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)-2-pyridinyl]diazinane-3-carboxamide

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)-2-pyridinyl]diazinane-3-carboxamide (PubChem CID 155553287) has the molecular formula C22H34N6O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)-2-pyridinyl]diazinane-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)-2-pyridinyl]diazinane-3-carboxamide
PubChem CID155553287
Molecular FormulaC22H34N6O4
Molecular Weight446.55 g/mol
Exact Mass446.26
IUPAC Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)-2-pyridinyl]diazinane-3-carboxamide
SMILESCN(C)c1cccc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1
InChIInChI=1S/C22H34N6O4/c1-26(2)20-11-5-10-19(24-20)25-21(30)18-9-6-12-23-28(18)22(31)17(14-27(32)15-29)13-16-7-3-4-8-16/h5,10-11,15-18,23,32H,3-4,6-9,12-14H2,1-2H3,(H,24,25,30)/t17-,18+/m1/s1
InChIKeyITXPYFKTTDNLPN-MSOLQXFVSA-N
XLogP1.63
TPSA118.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[6-(dimethylamino)-2-pyridinyl]diazinane-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)-2-pyridinyl]diazinane-3-carboxamide (CID 155553287) is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)-2-pyridinyl]diazinane-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)-2-pyridinyl]diazinane-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)-2-pyridinyl]diazinane-3-carboxamide is CN(C)c1cccc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1.
What is the InChIKey of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)-2-pyridinyl]diazinane-3-carboxamide?
The InChIKey is ITXPYFKTTDNLPN-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H34N6O4/c1-26(2)20-11-5-10-19(24-20)25-21(30)18-9-6-12-23-28(18)22(31)17(14-27(32)15-29)13-16-7-3-4-8-16/h5,10-11,15-18,23,32H,3-4,6-9,12-14H2,1-2H3,(H,24,25,30)/t17-,18+/m1/s1.
What are the key properties of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)-2-pyridinyl]diazinane-3-carboxamide?
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)-2-pyridinyl]diazinane-3-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 1.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)-2-pyridinyl]diazinane-3-carboxamide is sourced from PubChem (CID 155553287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).