(2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C18H31N5O6 — CID 135370397

IUPAC(2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)NO
InChIInChI=1S/C18H31N5O6/c1-4-10(2)15(17(27)22-29)21-16(26)13-6-5-9-23(13)18(28)12(20-11(3)24)7-8-14(19)25/h10,12-13,15,29H,4-9H2,1-3H3,(H2,19,25)(H,20,24)(H,21,26)(H,22,27)/t10?,12-,13-,15-/m0/s1
InChIKeyFOFKHQCPPHMUSK-VPFVFLMUSA-N
MW413.48 g/mol
LogP-1.22
Rot. Bonds10

About (2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 135370397) has the molecular formula C18H31N5O6 and a molecular weight of 413.48 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID135370397
Molecular FormulaC18H31N5O6
Molecular Weight413.48 g/mol
Exact Mass413.23
IUPAC Name(2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)NO
InChIInChI=1S/C18H31N5O6/c1-4-10(2)15(17(27)22-29)21-16(26)13-6-5-9-23(13)18(28)12(20-11(3)24)7-8-14(19)25/h10,12-13,15,29H,4-9H2,1-3H3,(H2,19,25)(H,20,24)(H,21,26)(H,22,27)/t10?,12-,13-,15-/m0/s1
InChIKeyFOFKHQCPPHMUSK-VPFVFLMUSA-N
XLogP-1.22
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 5-1.22
H-Bond Donors ≤ 55
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-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 135370397) is (2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)NO.
What is the InChIKey of (2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is FOFKHQCPPHMUSK-VPFVFLMUSA-N. The full InChI is InChI=1S/C18H31N5O6/c1-4-10(2)15(17(27)22-29)21-16(26)13-6-5-9-23(13)18(28)12(20-11(3)24)7-8-14(19)25/h10,12-13,15,29H,4-9H2,1-3H3,(H2,19,25)(H,20,24)(H,21,26)(H,22,27)/t10?,12-,13-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 413.48 g/mol, XLogP of -1.22, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135370397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).