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

C20H38N4O4 — CID 10000942

IUPAC(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN
InChIInChI=1S/C20H38N4O4/c1-6-14(4)18(22-15(5)26)20(28)24-17(11-13(2)3)19(27)23-16(12-25)9-7-8-10-21/h12-14,16-18H,6-11,21H2,1-5H3,(H,22,26)(H,23,27)(H,24,28)/t14-,16-,17-,18-/m0/s1
InChIKeyCRUTXKSXIUCGGL-DKIMLUQUSA-N
MW398.55 g/mol
LogP0.88
Rot. Bonds14

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

(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide (PubChem CID 10000942) has the molecular formula C20H38N4O4 and a molecular weight of 398.55 g/mol. Its IUPAC name is (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide
PubChem CID10000942
Molecular FormulaC20H38N4O4
Molecular Weight398.55 g/mol
Exact Mass398.29
IUPAC Name(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN
InChIInChI=1S/C20H38N4O4/c1-6-14(4)18(22-15(5)26)20(28)24-17(11-13(2)3)19(27)23-16(12-25)9-7-8-10-21/h12-14,16-18H,6-11,21H2,1-5H3,(H,22,26)(H,23,27)(H,24,28)/t14-,16-,17-,18-/m0/s1
InChIKeyCRUTXKSXIUCGGL-DKIMLUQUSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide (CID 10000942) is (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN.
What is the InChIKey of (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide?
The InChIKey is CRUTXKSXIUCGGL-DKIMLUQUSA-N. The full InChI is InChI=1S/C20H38N4O4/c1-6-14(4)18(22-15(5)26)20(28)24-17(11-13(2)3)19(27)23-16(12-25)9-7-8-10-21/h12-14,16-18H,6-11,21H2,1-5H3,(H,22,26)(H,23,27)(H,24,28)/t14-,16-,17-,18-/m0/s1.
What are the key properties of (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide?
(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-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,3S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 10000942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).