(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-benzylpiperazine-2-carboxamide

C23H37N5O4 — CID 126693545

IUPAC(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-benzylpiperazine-2-carboxamide
SMILESCC(C)C(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H]1CNCCN1Cc1ccccc1)[C@H](C)O
InChIInChI=1S/C23H37N5O4/c1-15(2)21(30)18(9-10-24)26-23(32)20(16(3)29)27-22(31)19-13-25-11-12-28(19)14-17-7-5-4-6-8-17/h4-8,15-16,18-20,25,29H,9-14,24H2,1-3H3,(H,26,32)(H,27,31)/t16-,18-,19-,20-/m0/s1
InChIKeyUUHPRHQSJUQJKV-LEAZDLGRSA-N
MW447.58 g/mol
LogP-0.62
Rot. Bonds11

About (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-benzylpiperazine-2-carboxamide

(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-benzylpiperazine-2-carboxamide (PubChem CID 126693545) has the molecular formula C23H37N5O4 and a molecular weight of 447.58 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-benzylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-benzylpiperazine-2-carboxamide
PubChem CID126693545
Molecular FormulaC23H37N5O4
Molecular Weight447.58 g/mol
Exact Mass447.28
IUPAC Name(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-benzylpiperazine-2-carboxamide
SMILESCC(C)C(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H]1CNCCN1Cc1ccccc1)[C@H](C)O
InChIInChI=1S/C23H37N5O4/c1-15(2)21(30)18(9-10-24)26-23(32)20(16(3)29)27-22(31)19-13-25-11-12-28(19)14-17-7-5-4-6-8-17/h4-8,15-16,18-20,25,29H,9-14,24H2,1-3H3,(H,26,32)(H,27,31)/t16-,18-,19-,20-/m0/s1
InChIKeyUUHPRHQSJUQJKV-LEAZDLGRSA-N
XLogP-0.62
TPSA136.79 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-benzylpiperazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-[(6-oxo-1-phenyl-3-pyridinyl)methyl]piperazine-2-carboxamide
CID 126694008
(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide
CID 126693551
(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(3-methylbutanoyl)piperazine-2-carboxamide
CID 126694000
methyl 1-benzylpiperazine-2-carboxylate
CID 22721935
benzyl (3S)-5-amino-3-[[(2S)-3-hydroxy-2-[(5-hydroxypiperidine-3-carbonyl)amino]butanoyl]amino]-2-oxopentanoate
CID 139469306
methyl 1-benzylpiperazine-2-carboxylate;hydrochloride
CID 53487359
(3S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]piperidine-3-carboxamide
CID 139469267
(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide
CID 134219531
ethyl 1-benzylpiperazine-2-carboxylate;hydrochloride
CID 53487540
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18490571
(3R,5S)-5-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-N-benzylpiperidine-3,5-dicarboxamide
CID 126693556
(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(3R,4S)-4-phenylpyrrolidin-3-yl]butanamide
CID 147474928

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-benzylpiperazine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-benzylpiperazine-2-carboxamide (CID 126693545) is (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-benzylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-benzylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-benzylpiperazine-2-carboxamide is CC(C)C(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H]1CNCCN1Cc1ccccc1)[C@H](C)O.
What is the InChIKey of (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-benzylpiperazine-2-carboxamide?
The InChIKey is UUHPRHQSJUQJKV-LEAZDLGRSA-N. The full InChI is InChI=1S/C23H37N5O4/c1-15(2)21(30)18(9-10-24)26-23(32)20(16(3)29)27-22(31)19-13-25-11-12-28(19)14-17-7-5-4-6-8-17/h4-8,15-16,18-20,25,29H,9-14,24H2,1-3H3,(H,26,32)(H,27,31)/t16-,18-,19-,20-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-benzylpiperazine-2-carboxamide?
(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-benzylpiperazine-2-carboxamide has a molecular weight of 447.58 g/mol, XLogP of -0.62, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-benzylpiperazine-2-carboxamide is sourced from PubChem (CID 126693545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).