(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)pyrimidin-4-yl]diazinane-3-carboxamide

C21H33N7O4 — CID 155563341

About (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)pyrimidin-4-yl]diazinane-3-carboxamide

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)pyrimidin-4-yl]diazinane-3-carboxamide (PubChem CID 155563341) has the molecular formula C21H33N7O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)pyrimidin-4-yl]diazinane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)pyrimidin-4-yl]diazinane-3-carboxamide
• PubChem CID: 155563341
• Molecular Formula: C21H33N7O4
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.26
• IUPAC Name: (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)pyrimidin-4-yl]diazinane-3-carboxamide
• SMILES: CN(C)c1cc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)ncn1
• InChI: InChI=1S/C21H33N7O4/c1-26(2)19-11-18(22-13-23-19)25-20(30)17-8-5-9-24-28(17)21(31)16(12-27(32)14-29)10-15-6-3-4-7-15/h11,13-17,24,32H,3-10,12H2,1-2H3,(H,22,23,25,30)/t16-,17+/m1/s1
• InChIKey: GBVCKJQJJJMVHA-SJORKVTESA-N
• XLogP: 1.02
• TPSA: 131.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)pyrimidin-4-yl]diazinane-3-carboxamide?

The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)pyrimidin-4-yl]diazinane-3-carboxamide (CID 155563341) is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)pyrimidin-4-yl]diazinane-3-carboxamide.

What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)pyrimidin-4-yl]diazinane-3-carboxamide?

The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)pyrimidin-4-yl]diazinane-3-carboxamide is CN(C)c1cc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)ncn1.

What is the InChIKey of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)pyrimidin-4-yl]diazinane-3-carboxamide?

The InChIKey is GBVCKJQJJJMVHA-SJORKVTESA-N. The full InChI is InChI=1S/C21H33N7O4/c1-26(2)19-11-18(22-13-23-19)25-20(30)17-8-5-9-24-28(17)21(31)16(12-27(32)14-29)10-15-6-3-4-7-15/h11,13-17,24,32H,3-10,12H2,1-2H3,(H,22,23,25,30)/t16-,17+/m1/s1.

What are the key properties of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)pyrimidin-4-yl]diazinane-3-carboxamide?

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[6-(dimethylamino)pyrimidin-4-yl]diazinane-3-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 1.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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)pyrimidin-4-yl]diazinane-3-carboxamide is sourced from PubChem (CID 155563341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).