benzyl (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)carbamoyl]pyrazolidine-1-carboxylate

C31H35N7O6 — CID 131732109

IUPACbenzyl (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)carbamoyl]pyrazolidine-1-carboxylate
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1[C@H](C(=O)Nc2nccc(-c3ccccn3)n2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C31H35N7O6/c39-21-36(43)19-24(18-22-8-4-5-9-22)29(41)38-27(14-17-37(38)31(42)44-20-23-10-2-1-3-11-23)28(40)35-30-33-16-13-26(34-30)25-12-6-7-15-32-25/h1-3,6-7,10-13,15-16,21-22,24,27,43H,4-5,8-9,14,17-20H2,(H,33,34,35,40)/t24-,27+/m1/s1
InChIKeyUSYSCLLRCPHKML-SQHAQQRYSA-N
MW601.66 g/mol
LogP3.68
Rot. Bonds11

About benzyl (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)carbamoyl]pyrazolidine-1-carboxylate

benzyl (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)carbamoyl]pyrazolidine-1-carboxylate (PubChem CID 131732109) has the molecular formula C31H35N7O6 and a molecular weight of 601.66 g/mol. Its IUPAC name is benzyl (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)carbamoyl]pyrazolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)carbamoyl]pyrazolidine-1-carboxylate
PubChem CID131732109
Molecular FormulaC31H35N7O6
Molecular Weight601.66 g/mol
Exact Mass601.26
IUPAC Namebenzyl (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)carbamoyl]pyrazolidine-1-carboxylate
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1[C@H](C(=O)Nc2nccc(-c3ccccn3)n2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C31H35N7O6/c39-21-36(43)19-24(18-22-8-4-5-9-22)29(41)38-27(14-17-37(38)31(42)44-20-23-10-2-1-3-11-23)28(40)35-30-33-16-13-26(34-30)25-12-6-7-15-32-25/h1-3,6-7,10-13,15-16,21-22,24,27,43H,4-5,8-9,14,17-20H2,(H,33,34,35,40)/t24-,27+/m1/s1
InChIKeyUSYSCLLRCPHKML-SQHAQQRYSA-N
XLogP3.68
TPSA158.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.66
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 benzyl (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)carbamoyl]pyrazolidine-1-carboxylate?
The IUPAC name of benzyl (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)carbamoyl]pyrazolidine-1-carboxylate (CID 131732109) is benzyl (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)carbamoyl]pyrazolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)carbamoyl]pyrazolidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)carbamoyl]pyrazolidine-1-carboxylate is O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1[C@H](C(=O)Nc2nccc(-c3ccccn3)n2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)carbamoyl]pyrazolidine-1-carboxylate?
The InChIKey is USYSCLLRCPHKML-SQHAQQRYSA-N. The full InChI is InChI=1S/C31H35N7O6/c39-21-36(43)19-24(18-22-8-4-5-9-22)29(41)38-27(14-17-37(38)31(42)44-20-23-10-2-1-3-11-23)28(40)35-30-33-16-13-26(34-30)25-12-6-7-15-32-25/h1-3,6-7,10-13,15-16,21-22,24,27,43H,4-5,8-9,14,17-20H2,(H,33,34,35,40)/t24-,27+/m1/s1.
What are the key properties of benzyl (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)carbamoyl]pyrazolidine-1-carboxylate?
benzyl (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)carbamoyl]pyrazolidine-1-carboxylate has a molecular weight of 601.66 g/mol, XLogP of 3.68, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)carbamoyl]pyrazolidine-1-carboxylate is sourced from PubChem (CID 131732109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).