N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide

C28H57N5O3 — CID 15984104

IUPACN-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C28H57N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26(34)32-25(20-16-18-23-30)28(36)33-24(27(31)35)19-15-17-22-29/h24-25H,2-23,29-30H2,1H3,(H2,31,35)(H,32,34)(H,33,36)/t24-,25-/m0/s1
InChIKeyZBZQCWHUURJFLR-DQEYMECFSA-N
MW511.80 g/mol
LogP4.18
Rot. Bonds26

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

N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide (PubChem CID 15984104) has the molecular formula C28H57N5O3 and a molecular weight of 511.80 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide
PubChem CID15984104
Molecular FormulaC28H57N5O3
Molecular Weight511.80 g/mol
Exact Mass511.45
IUPAC NameN-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C28H57N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26(34)32-25(20-16-18-23-30)28(36)33-24(27(31)35)19-15-17-22-29/h24-25H,2-23,29-30H2,1H3,(H2,31,35)(H,32,34)(H,33,36)/t24-,25-/m0/s1
InChIKeyZBZQCWHUURJFLR-DQEYMECFSA-N
XLogP4.18
TPSA153.33 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.80
LogP ≤ 54.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide?
The IUPAC name of N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide (CID 15984104) is N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide.
What is the SMILES notation for N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide?
The canonical SMILES for N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O.
What is the InChIKey of N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide?
The InChIKey is ZBZQCWHUURJFLR-DQEYMECFSA-N. The full InChI is InChI=1S/C28H57N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26(34)32-25(20-16-18-23-30)28(36)33-24(27(31)35)19-15-17-22-29/h24-25H,2-23,29-30H2,1H3,(H2,31,35)(H,32,34)(H,33,36)/t24-,25-/m0/s1.
What are the key properties of N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide?
N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide has a molecular weight of 511.80 g/mol, XLogP of 4.18, 26 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide is sourced from PubChem (CID 15984104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).