(2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]pentanediamide

C30H58N6O5 — CID 162623844

IUPAC(2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]pentanediamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C30H58N6O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-27(38)34-23(2)29(40)36-25(20-21-26(32)37)30(41)35-24(28(33)39)18-16-17-22-31/h23-25H,3-22,31H2,1-2H3,(H2,32,37)(H2,33,39)(H,34,38)(H,35,41)(H,36,40)/t23-,24-,25-/m0/s1
InChIKeyQLHFSFZUEXFQCO-SDHOMARFSA-N
MW582.83 g/mol
LogP2.82
Rot. Bonds27

About (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]pentanediamide

(2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]pentanediamide (PubChem CID 162623844) has the molecular formula C30H58N6O5 and a molecular weight of 582.83 g/mol. Its IUPAC name is (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]pentanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]pentanediamide
PubChem CID162623844
Molecular FormulaC30H58N6O5
Molecular Weight582.83 g/mol
Exact Mass582.45
IUPAC Name(2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]pentanediamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C30H58N6O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-27(38)34-23(2)29(40)36-25(20-21-26(32)37)30(41)35-24(28(33)39)18-16-17-22-31/h23-25H,3-22,31H2,1-2H3,(H2,32,37)(H2,33,39)(H,34,38)(H,35,41)(H,36,40)/t23-,24-,25-/m0/s1
InChIKeyQLHFSFZUEXFQCO-SDHOMARFSA-N
XLogP2.82
TPSA199.50 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.83
LogP ≤ 52.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]pentanediamide?
The IUPAC name of (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]pentanediamide (CID 162623844) is (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]pentanediamide.
What is the SMILES notation for (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]pentanediamide?
The canonical SMILES for (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]pentanediamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]pentanediamide?
The InChIKey is QLHFSFZUEXFQCO-SDHOMARFSA-N. The full InChI is InChI=1S/C30H58N6O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-27(38)34-23(2)29(40)36-25(20-21-26(32)37)30(41)35-24(28(33)39)18-16-17-22-31/h23-25H,3-22,31H2,1-2H3,(H2,32,37)(H2,33,39)(H,34,38)(H,35,41)(H,36,40)/t23-,24-,25-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]pentanediamide?
(2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]pentanediamide has a molecular weight of 582.83 g/mol, XLogP of 2.82, 27 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]pentanediamide is sourced from PubChem (CID 162623844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).