(3S)-N-(2H-benzotriazol-5-yl)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrazolidine-3-carboxamide

C20H27N7O4 — CID 66548080

IUPAC(3S)-N-(2H-benzotriazol-5-yl)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrazolidine-3-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCC[C@H]1C(=O)Nc1ccc2n[nH]nc2c1
InChIInChI=1S/C20H27N7O4/c28-12-26(31)11-14(9-13-3-1-2-4-13)20(30)27-18(7-8-21-27)19(29)22-15-5-6-16-17(10-15)24-25-23-16/h5-6,10,12-14,18,21,31H,1-4,7-9,11H2,(H,22,29)(H,23,24,25)/t14-,18+/m1/s1
InChIKeyVOLJUCRFCKRTEF-KDOFPFPSSA-N
MW429.48 g/mol
LogP1.05
Rot. Bonds8

About (3S)-N-(2H-benzotriazol-5-yl)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrazolidine-3-carboxamide

(3S)-N-(2H-benzotriazol-5-yl)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrazolidine-3-carboxamide (PubChem CID 66548080) has the molecular formula C20H27N7O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is (3S)-N-(2H-benzotriazol-5-yl)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2H-benzotriazol-5-yl)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrazolidine-3-carboxamide
PubChem CID66548080
Molecular FormulaC20H27N7O4
Molecular Weight429.48 g/mol
Exact Mass429.21
IUPAC Name(3S)-N-(2H-benzotriazol-5-yl)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrazolidine-3-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCC[C@H]1C(=O)Nc1ccc2n[nH]nc2c1
InChIInChI=1S/C20H27N7O4/c28-12-26(31)11-14(9-13-3-1-2-4-13)20(30)27-18(7-8-21-27)19(29)22-15-5-6-16-17(10-15)24-25-23-16/h5-6,10,12-14,18,21,31H,1-4,7-9,11H2,(H,22,29)(H,23,24,25)/t14-,18+/m1/s1
InChIKeyVOLJUCRFCKRTEF-KDOFPFPSSA-N
XLogP1.05
TPSA143.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.05
H-Bond Donors ≤ 54
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)-N-(2H-benzotriazol-5-yl)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrazolidine-3-carboxamide?
The IUPAC name of (3S)-N-(2H-benzotriazol-5-yl)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrazolidine-3-carboxamide (CID 66548080) is (3S)-N-(2H-benzotriazol-5-yl)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrazolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2H-benzotriazol-5-yl)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrazolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2H-benzotriazol-5-yl)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrazolidine-3-carboxamide is O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCC[C@H]1C(=O)Nc1ccc2n[nH]nc2c1.
What is the InChIKey of (3S)-N-(2H-benzotriazol-5-yl)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrazolidine-3-carboxamide?
The InChIKey is VOLJUCRFCKRTEF-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H27N7O4/c28-12-26(31)11-14(9-13-3-1-2-4-13)20(30)27-18(7-8-21-27)19(29)22-15-5-6-16-17(10-15)24-25-23-16/h5-6,10,12-14,18,21,31H,1-4,7-9,11H2,(H,22,29)(H,23,24,25)/t14-,18+/m1/s1.
What are the key properties of (3S)-N-(2H-benzotriazol-5-yl)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrazolidine-3-carboxamide?
(3S)-N-(2H-benzotriazol-5-yl)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrazolidine-3-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 1.05, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2H-benzotriazol-5-yl)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrazolidine-3-carboxamide is sourced from PubChem (CID 66548080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).