(2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide

C20H38N4O4 — CID 73345753

IUPAC(2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN
InChIInChI=1S/C20H38N4O4/c1-13(2)10-17(22-15(5)26)20(28)24-18(11-14(3)4)19(27)23-16(12-25)8-6-7-9-21/h12-14,16-18H,6-11,21H2,1-5H3,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1
InChIKeyAFXXHYCYAQRFSK-BZSNNMDCSA-N
MW398.55 g/mol
LogP0.88
Rot. Bonds14

About (2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide (PubChem CID 73345753) has the molecular formula C20H38N4O4 and a molecular weight of 398.55 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
PubChem CID73345753
Molecular FormulaC20H38N4O4
Molecular Weight398.55 g/mol
Exact Mass398.29
IUPAC Name(2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN
InChIInChI=1S/C20H38N4O4/c1-13(2)10-17(22-15(5)26)20(28)24-18(11-14(3)4)19(27)23-16(12-25)8-6-7-9-21/h12-14,16-18H,6-11,21H2,1-5H3,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1
InChIKeyAFXXHYCYAQRFSK-BZSNNMDCSA-N
XLogP0.88
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide with MolForge

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Related Compounds

Leupeptin
CID 72429
Acetylleucyl-leucyl-norleucinal
CID 443118
(2S)-2-({5-[(diaminomethylidene)amino]-1-oxopentan-2-yl}amino)-N-[(2S)-2-acetamido-4-methylpentanoyl]-4-methylpentanamide
CID 3033938
Ac-Leu-Leu-Arg-For
CID 10095492
Ac-Leu-Ile-Arg-al
CID 10365153
AC-Leu-val-lys-aldehyde
CID 7408462
Ac-Leu-Leu-Leu-al
CID 9864840
(R)-2-[(Formyl-hydroxy-amino)-methyl]-hexanoic acid [5-dimethylamino-1-((S)-dimethyl-carbamoyl)-pentyl]-amide
CID 9953314
H-Lys-Leu-Ala-Leu-Lys-Leu-Ala-Leu-Lys-Ala-Leu-Lys-Ala-Ala-Leu-Lys-Leu-Ala-NH2
CID 10464272
N-Acetyl-Leucyl-Leucinal
CID 18458068
(R)-2-[(Formyl-hydroxy-amino)-methyl]-hexanoic acid [5-amino-1-((S)-dimethyl-carbamoyl)-pentyl]-amide
CID 44324505
octanoyl-Asn-Gln-Leu-al
CID 44413732

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide (CID 73345753) is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
The InChIKey is AFXXHYCYAQRFSK-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H38N4O4/c1-13(2)10-17(22-15(5)26)20(28)24-18(11-14(3)4)19(27)23-16(12-25)8-6-7-9-21/h12-14,16-18H,6-11,21H2,1-5H3,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide has a molecular weight of 398.55 g/mol, XLogP of 0.88, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 73345753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).