(2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C20H30N4O4S — CID 118712594

IUPAC(2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCc1cnc(NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)s1
InChIInChI=1S/C20H30N4O4S/c1-13-7-17(18(26)22-20-21-9-14(2)29-20)24(10-13)19(27)16(11-23(28)12-25)8-15-5-3-4-6-15/h9,12-13,15-17,28H,3-8,10-11H2,1-2H3,(H,21,22,26)/t13-,16+,17-/m0/s1
InChIKeyCYIRKSOICNWITB-XKQJLSEDSA-N
MW422.55 g/mol
LogP2.67
Rot. Bonds8

About (2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 118712594) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID118712594
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Name(2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCc1cnc(NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)s1
InChIInChI=1S/C20H30N4O4S/c1-13-7-17(18(26)22-20-21-9-14(2)29-20)24(10-13)19(27)16(11-23(28)12-25)8-15-5-3-4-6-15/h9,12-13,15-17,28H,3-8,10-11H2,1-2H3,(H,21,22,26)/t13-,16+,17-/m0/s1
InChIKeyCYIRKSOICNWITB-XKQJLSEDSA-N
XLogP2.67
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 118712594) is (2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is Cc1cnc(NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)s1.
What is the InChIKey of (2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is CYIRKSOICNWITB-XKQJLSEDSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-13-7-17(18(26)22-20-21-9-14(2)29-20)24(10-13)19(27)16(11-23(28)12-25)8-15-5-3-4-6-15/h9,12-13,15-17,28H,3-8,10-11H2,1-2H3,(H,21,22,26)/t13-,16+,17-/m0/s1.
What are the key properties of (2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118712594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).