(2S)-6-amino-2-[2-(9-octyloctadecan-9-ylamino)ethylamino]hexanamide

C34H72N4O — CID 54191101

IUPAC(2S)-6-amino-2-[2-(9-octyloctadecan-9-ylamino)ethylamino]hexanamide
SMILESCCCCCCCCCC(CCCCCCCC)(CCCCCCCC)NCCN[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C34H72N4O/c1-4-7-10-13-16-19-23-28-34(26-21-17-14-11-8-5-2,27-22-18-15-12-9-6-3)38-31-30-37-32(33(36)39)25-20-24-29-35/h32,37-38H,4-31,35H2,1-3H3,(H2,36,39)/t32-/m0/s1
InChIKeyPIOQGSOKEHPGNT-YTTGMZPUSA-N
MW552.98 g/mol
LogP8.53
Rot. Bonds32

About (2S)-6-amino-2-[2-(9-octyloctadecan-9-ylamino)ethylamino]hexanamide

(2S)-6-amino-2-[2-(9-octyloctadecan-9-ylamino)ethylamino]hexanamide (PubChem CID 54191101) has the molecular formula C34H72N4O and a molecular weight of 552.98 g/mol. Its IUPAC name is (2S)-6-amino-2-[2-(9-octyloctadecan-9-ylamino)ethylamino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[2-(9-octyloctadecan-9-ylamino)ethylamino]hexanamide
PubChem CID54191101
Molecular FormulaC34H72N4O
Molecular Weight552.98 g/mol
Exact Mass552.57
IUPAC Name(2S)-6-amino-2-[2-(9-octyloctadecan-9-ylamino)ethylamino]hexanamide
SMILESCCCCCCCCCC(CCCCCCCC)(CCCCCCCC)NCCN[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C34H72N4O/c1-4-7-10-13-16-19-23-28-34(26-21-17-14-11-8-5-2,27-22-18-15-12-9-6-3)38-31-30-37-32(33(36)39)25-20-24-29-35/h32,37-38H,4-31,35H2,1-3H3,(H2,36,39)/t32-/m0/s1
InChIKeyPIOQGSOKEHPGNT-YTTGMZPUSA-N
XLogP8.53
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.98
LogP ≤ 58.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-6-amino-2-[2-(9-octyloctadecan-9-ylamino)ethylamino]hexanamide?
The IUPAC name of (2S)-6-amino-2-[2-(9-octyloctadecan-9-ylamino)ethylamino]hexanamide (CID 54191101) is (2S)-6-amino-2-[2-(9-octyloctadecan-9-ylamino)ethylamino]hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[2-(9-octyloctadecan-9-ylamino)ethylamino]hexanamide?
The canonical SMILES for (2S)-6-amino-2-[2-(9-octyloctadecan-9-ylamino)ethylamino]hexanamide is CCCCCCCCCC(CCCCCCCC)(CCCCCCCC)NCCN[C@@H](CCCCN)C(N)=O.
What is the InChIKey of (2S)-6-amino-2-[2-(9-octyloctadecan-9-ylamino)ethylamino]hexanamide?
The InChIKey is PIOQGSOKEHPGNT-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H72N4O/c1-4-7-10-13-16-19-23-28-34(26-21-17-14-11-8-5-2,27-22-18-15-12-9-6-3)38-31-30-37-32(33(36)39)25-20-24-29-35/h32,37-38H,4-31,35H2,1-3H3,(H2,36,39)/t32-/m0/s1.
What are the key properties of (2S)-6-amino-2-[2-(9-octyloctadecan-9-ylamino)ethylamino]hexanamide?
(2S)-6-amino-2-[2-(9-octyloctadecan-9-ylamino)ethylamino]hexanamide has a molecular weight of 552.98 g/mol, XLogP of 8.53, 32 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[2-(9-octyloctadecan-9-ylamino)ethylamino]hexanamide is sourced from PubChem (CID 54191101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).