(3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid

C21H38N6O6 — CID 70366072

IUPAC(3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)NC(=O)N1CCCCC1
InChIInChI=1S/C21H38N6O6/c1-13(2)17(20(32)26-21(33)27-10-6-3-7-11-27)25-19(31)15(12-16(28)29)24-18(30)14(23)8-4-5-9-22/h13-15,17H,3-12,22-23H2,1-2H3,(H,24,30)(H,25,31)(H,28,29)(H,26,32,33)/t14-,15-,17-/m0/s1
InChIKeyRMPPPRGBWKPPBY-ZOBUZTSGSA-N
MW470.57 g/mol
LogP-0.73
Rot. Bonds12

About (3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 70366072) has the molecular formula C21H38N6O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid
PubChem CID70366072
Molecular FormulaC21H38N6O6
Molecular Weight470.57 g/mol
Exact Mass470.29
IUPAC Name(3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)NC(=O)N1CCCCC1
InChIInChI=1S/C21H38N6O6/c1-13(2)17(20(32)26-21(33)27-10-6-3-7-11-27)25-19(31)15(12-16(28)29)24-18(30)14(23)8-4-5-9-22/h13-15,17H,3-12,22-23H2,1-2H3,(H,24,30)(H,25,31)(H,28,29)(H,26,32,33)/t14-,15-,17-/m0/s1
InChIKeyRMPPPRGBWKPPBY-ZOBUZTSGSA-N
XLogP-0.73
TPSA196.95 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 5-0.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid (CID 70366072) is (3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)NC(=O)N1CCCCC1.
What is the InChIKey of (3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is RMPPPRGBWKPPBY-ZOBUZTSGSA-N. The full InChI is InChI=1S/C21H38N6O6/c1-13(2)17(20(32)26-21(33)27-10-6-3-7-11-27)25-19(31)15(12-16(28)29)24-18(30)14(23)8-4-5-9-22/h13-15,17H,3-12,22-23H2,1-2H3,(H,24,30)(H,25,31)(H,28,29)(H,26,32,33)/t14-,15-,17-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 470.57 g/mol, XLogP of -0.73, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70366072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).