(2S)-1-N-[2-(hydroxyamino)-2-oxoethyl]-1-N-(3-methylbutyl)-2-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide

C17H27N5O4S — CID 59908745

IUPAC(2S)-1-N-[2-(hydroxyamino)-2-oxoethyl]-1-N-(3-methylbutyl)-2-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide
SMILESCc1cnc(NC(=O)[C@@H]2CCCN2C(=O)N(CCC(C)C)CC(=O)NO)s1
InChIInChI=1S/C17H27N5O4S/c1-11(2)6-8-21(10-14(23)20-26)17(25)22-7-4-5-13(22)15(24)19-16-18-9-12(3)27-16/h9,11,13,26H,4-8,10H2,1-3H3,(H,20,23)(H,18,19,24)/t13-/m0/s1
InChIKeySVVISVSXUORPNW-ZDUSSCGKSA-N
MW397.50 g/mol
LogP1.83
Rot. Bonds7

About (2S)-1-N-[2-(hydroxyamino)-2-oxoethyl]-1-N-(3-methylbutyl)-2-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide

(2S)-1-N-[2-(hydroxyamino)-2-oxoethyl]-1-N-(3-methylbutyl)-2-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide (PubChem CID 59908745) has the molecular formula C17H27N5O4S and a molecular weight of 397.50 g/mol. Its IUPAC name is (2S)-1-N-[2-(hydroxyamino)-2-oxoethyl]-1-N-(3-methylbutyl)-2-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-[2-(hydroxyamino)-2-oxoethyl]-1-N-(3-methylbutyl)-2-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide
PubChem CID59908745
Molecular FormulaC17H27N5O4S
Molecular Weight397.50 g/mol
Exact Mass397.18
IUPAC Name(2S)-1-N-[2-(hydroxyamino)-2-oxoethyl]-1-N-(3-methylbutyl)-2-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide
SMILESCc1cnc(NC(=O)[C@@H]2CCCN2C(=O)N(CCC(C)C)CC(=O)NO)s1
InChIInChI=1S/C17H27N5O4S/c1-11(2)6-8-21(10-14(23)20-26)17(25)22-7-4-5-13(22)15(24)19-16-18-9-12(3)27-16/h9,11,13,26H,4-8,10H2,1-3H3,(H,20,23)(H,18,19,24)/t13-/m0/s1
InChIKeySVVISVSXUORPNW-ZDUSSCGKSA-N
XLogP1.83
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-1-N-[2-(hydroxyamino)-2-oxoethyl]-1-N-(3-methylbutyl)-2-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-[2-(hydroxyamino)-2-oxoethyl]-1-N-(3-methylbutyl)-2-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide (CID 59908745) is (2S)-1-N-[2-(hydroxyamino)-2-oxoethyl]-1-N-(3-methylbutyl)-2-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-[2-(hydroxyamino)-2-oxoethyl]-1-N-(3-methylbutyl)-2-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-[2-(hydroxyamino)-2-oxoethyl]-1-N-(3-methylbutyl)-2-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide is Cc1cnc(NC(=O)[C@@H]2CCCN2C(=O)N(CCC(C)C)CC(=O)NO)s1.
What is the InChIKey of (2S)-1-N-[2-(hydroxyamino)-2-oxoethyl]-1-N-(3-methylbutyl)-2-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is SVVISVSXUORPNW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27N5O4S/c1-11(2)6-8-21(10-14(23)20-26)17(25)22-7-4-5-13(22)15(24)19-16-18-9-12(3)27-16/h9,11,13,26H,4-8,10H2,1-3H3,(H,20,23)(H,18,19,24)/t13-/m0/s1.
What are the key properties of (2S)-1-N-[2-(hydroxyamino)-2-oxoethyl]-1-N-(3-methylbutyl)-2-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide?
(2S)-1-N-[2-(hydroxyamino)-2-oxoethyl]-1-N-(3-methylbutyl)-2-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 397.50 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[2-(hydroxyamino)-2-oxoethyl]-1-N-(3-methylbutyl)-2-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 59908745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).