(2S)-1-[2-[(4-aminobenzoyl)amino]acetyl]-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C23H34N6O6 — CID 14694728

IUPAC(2S)-1-[2-[(4-aminobenzoyl)amino]acetyl]-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(N)cc1)C(=O)N[C@@H](C)C(=O)NO
InChIInChI=1S/C23H34N6O6/c1-13(2)11-17(22(33)26-14(3)20(31)28-35)27-23(34)18-5-4-10-29(18)19(30)12-25-21(32)15-6-8-16(24)9-7-15/h6-9,13-14,17-18,35H,4-5,10-12,24H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)(H,28,31)/t14-,17-,18-/m0/s1
InChIKeyWWHUHFFMOPIVKB-WBAXXEDZSA-N
MW490.56 g/mol
LogP-0.47
Rot. Bonds10

About (2S)-1-[2-[(4-aminobenzoyl)amino]acetyl]-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-[(4-aminobenzoyl)amino]acetyl]-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 14694728) has the molecular formula C23H34N6O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is (2S)-1-[2-[(4-aminobenzoyl)amino]acetyl]-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[(4-aminobenzoyl)amino]acetyl]-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID14694728
Molecular FormulaC23H34N6O6
Molecular Weight490.56 g/mol
Exact Mass490.25
IUPAC Name(2S)-1-[2-[(4-aminobenzoyl)amino]acetyl]-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(N)cc1)C(=O)N[C@@H](C)C(=O)NO
InChIInChI=1S/C23H34N6O6/c1-13(2)11-17(22(33)26-14(3)20(31)28-35)27-23(34)18-5-4-10-29(18)19(30)12-25-21(32)15-6-8-16(24)9-7-15/h6-9,13-14,17-18,35H,4-5,10-12,24H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)(H,28,31)/t14-,17-,18-/m0/s1
InChIKeyWWHUHFFMOPIVKB-WBAXXEDZSA-N
XLogP-0.47
TPSA182.96 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 5-0.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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)-1-[2-[(4-aminobenzoyl)amino]acetyl]-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[(4-aminobenzoyl)amino]acetyl]-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 14694728) is (2S)-1-[2-[(4-aminobenzoyl)amino]acetyl]-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[(4-aminobenzoyl)amino]acetyl]-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[(4-aminobenzoyl)amino]acetyl]-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(N)cc1)C(=O)N[C@@H](C)C(=O)NO.
What is the InChIKey of (2S)-1-[2-[(4-aminobenzoyl)amino]acetyl]-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is WWHUHFFMOPIVKB-WBAXXEDZSA-N. The full InChI is InChI=1S/C23H34N6O6/c1-13(2)11-17(22(33)26-14(3)20(31)28-35)27-23(34)18-5-4-10-29(18)19(30)12-25-21(32)15-6-8-16(24)9-7-15/h6-9,13-14,17-18,35H,4-5,10-12,24H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)(H,28,31)/t14-,17-,18-/m0/s1.
What are the key properties of (2S)-1-[2-[(4-aminobenzoyl)amino]acetyl]-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[(4-aminobenzoyl)amino]acetyl]-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 490.56 g/mol, XLogP of -0.47, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(4-aminobenzoyl)amino]acetyl]-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 14694728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).