(2S,3R)-N-[2-[[2-[[(2S)-6-acetamido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanamide

C19H34N6O8 — CID 163184832

IUPAC(2S,3R)-N-[2-[[2-[[(2S)-6-acetamido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanamide
SMILESCC(=O)NCCCC[C@@H](C=O)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)O
InChIInChI=1S/C19H34N6O8/c1-11(28)17(25-18(32)14(20)10-27)19(33)23-7-15(30)22-8-16(31)24-13(9-26)5-3-4-6-21-12(2)29/h9,11,13-14,17,27-28H,3-8,10,20H2,1-2H3,(H,21,29)(H,22,30)(H,23,33)(H,24,31)(H,25,32)/t11-,13+,14+,17+/m1/s1
InChIKeyVOPMCJULEJRWCO-YSLLHCQFSA-N
MW474.52 g/mol
LogP-4.61
Rot. Bonds16

About (2S,3R)-N-[2-[[2-[[(2S)-6-acetamido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanamide

(2S,3R)-N-[2-[[2-[[(2S)-6-acetamido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanamide (PubChem CID 163184832) has the molecular formula C19H34N6O8 and a molecular weight of 474.52 g/mol. Its IUPAC name is (2S,3R)-N-[2-[[2-[[(2S)-6-acetamido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanamide.

Molecular Properties

Compound Name(2S,3R)-N-[2-[[2-[[(2S)-6-acetamido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanamide
PubChem CID163184832
Molecular FormulaC19H34N6O8
Molecular Weight474.52 g/mol
Exact Mass474.24
IUPAC Name(2S,3R)-N-[2-[[2-[[(2S)-6-acetamido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanamide
SMILESCC(=O)NCCCC[C@@H](C=O)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)O
InChIInChI=1S/C19H34N6O8/c1-11(28)17(25-18(32)14(20)10-27)19(33)23-7-15(30)22-8-16(31)24-13(9-26)5-3-4-6-21-12(2)29/h9,11,13-14,17,27-28H,3-8,10,20H2,1-2H3,(H,21,29)(H,22,30)(H,23,33)(H,24,31)(H,25,32)/t11-,13+,14+,17+/m1/s1
InChIKeyVOPMCJULEJRWCO-YSLLHCQFSA-N
XLogP-4.61
TPSA229.05 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 5-4.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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,3R)-N-[2-[[2-[[(2S)-6-acetamido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanamide?
The IUPAC name of (2S,3R)-N-[2-[[2-[[(2S)-6-acetamido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanamide (CID 163184832) is (2S,3R)-N-[2-[[2-[[(2S)-6-acetamido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanamide.
What is the SMILES notation for (2S,3R)-N-[2-[[2-[[(2S)-6-acetamido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanamide?
The canonical SMILES for (2S,3R)-N-[2-[[2-[[(2S)-6-acetamido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanamide is CC(=O)NCCCC[C@@H](C=O)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)O.
What is the InChIKey of (2S,3R)-N-[2-[[2-[[(2S)-6-acetamido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanamide?
The InChIKey is VOPMCJULEJRWCO-YSLLHCQFSA-N. The full InChI is InChI=1S/C19H34N6O8/c1-11(28)17(25-18(32)14(20)10-27)19(33)23-7-15(30)22-8-16(31)24-13(9-26)5-3-4-6-21-12(2)29/h9,11,13-14,17,27-28H,3-8,10,20H2,1-2H3,(H,21,29)(H,22,30)(H,23,33)(H,24,31)(H,25,32)/t11-,13+,14+,17+/m1/s1.
What are the key properties of (2S,3R)-N-[2-[[2-[[(2S)-6-acetamido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanamide?
(2S,3R)-N-[2-[[2-[[(2S)-6-acetamido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanamide has a molecular weight of 474.52 g/mol, XLogP of -4.61, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[2-[[2-[[(2S)-6-acetamido-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanamide is sourced from PubChem (CID 163184832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).