(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-6-amino-1-oxohexan-2-yl]-4-methylpentanamide

C19H36N4O4 — CID 11740752

IUPAC(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-6-amino-1-oxohexan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN)C(C)C
InChIInChI=1S/C19H36N4O4/c1-12(2)10-16(18(26)22-15(11-24)8-6-7-9-20)23-19(27)17(13(3)4)21-14(5)25/h11-13,15-17H,6-10,20H2,1-5H3,(H,21,25)(H,22,26)(H,23,27)/t15-,16-,17-/m0/s1
InChIKeyGRTWEYRCFAVSEC-ULQDDVLXSA-N
MW384.52 g/mol
LogP0.49
Rot. Bonds13

About (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-6-amino-1-oxohexan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-6-amino-1-oxohexan-2-yl]-4-methylpentanamide (PubChem CID 11740752) has the molecular formula C19H36N4O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-6-amino-1-oxohexan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-6-amino-1-oxohexan-2-yl]-4-methylpentanamide
PubChem CID11740752
Molecular FormulaC19H36N4O4
Molecular Weight384.52 g/mol
Exact Mass384.27
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-6-amino-1-oxohexan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN)C(C)C
InChIInChI=1S/C19H36N4O4/c1-12(2)10-16(18(26)22-15(11-24)8-6-7-9-20)23-19(27)17(13(3)4)21-14(5)25/h11-13,15-17H,6-10,20H2,1-5H3,(H,21,25)(H,22,26)(H,23,27)/t15-,16-,17-/m0/s1
InChIKeyGRTWEYRCFAVSEC-ULQDDVLXSA-N
XLogP0.49
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 50.49
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'}

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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
Leupeptin Ac-LL
CID 5284408
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-6-amino-1-oxohexan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-6-amino-1-oxohexan-2-yl]-4-methylpentanamide (CID 11740752) is (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-6-amino-1-oxohexan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-6-amino-1-oxohexan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-6-amino-1-oxohexan-2-yl]-4-methylpentanamide is CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-6-amino-1-oxohexan-2-yl]-4-methylpentanamide?
The InChIKey is GRTWEYRCFAVSEC-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H36N4O4/c1-12(2)10-16(18(26)22-15(11-24)8-6-7-9-20)23-19(27)17(13(3)4)21-14(5)25/h11-13,15-17H,6-10,20H2,1-5H3,(H,21,25)(H,22,26)(H,23,27)/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-6-amino-1-oxohexan-2-yl]-4-methylpentanamide?
(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-6-amino-1-oxohexan-2-yl]-4-methylpentanamide has a molecular weight of 384.52 g/mol, XLogP of 0.49, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-6-amino-1-oxohexan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 11740752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).