(2S)-6-amino-2-(benzylamino)-N-(2,3-diheptoxypropyl)hexanamide;dihydrochloride

C30H57Cl2N3O3 — CID 134231468

IUPAC(2S)-6-amino-2-(benzylamino)-N-(2,3-diheptoxypropyl)hexanamide;dihydrochloride
SMILESCCCCCCCOCC(CNC(=O)[C@H](CCCCN)NCc1ccccc1)OCCCCCCC.Cl.Cl
InChIInChI=1S/C30H55N3O3.2ClH/c1-3-5-7-9-16-22-35-26-28(36-23-17-10-8-6-4-2)25-33-30(34)29(20-14-15-21-31)32-24-27-18-12-11-13-19-27;;/h11-13,18-19,28-29,32H,3-10,14-17,20-26,31H2,1-2H3,(H,33,34);2*1H/t28?,29-;;/m0../s1
InChIKeyQXCRXDVNBMERBS-NTAMSTPQSA-N
MW578.71 g/mol
LogP6.58
Rot. Bonds25

About (2S)-6-amino-2-(benzylamino)-N-(2,3-diheptoxypropyl)hexanamide;dihydrochloride

(2S)-6-amino-2-(benzylamino)-N-(2,3-diheptoxypropyl)hexanamide;dihydrochloride (PubChem CID 134231468) has the molecular formula C30H57Cl2N3O3 and a molecular weight of 578.71 g/mol. Its IUPAC name is (2S)-6-amino-2-(benzylamino)-N-(2,3-diheptoxypropyl)hexanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-6-amino-2-(benzylamino)-N-(2,3-diheptoxypropyl)hexanamide;dihydrochloride
PubChem CID134231468
Molecular FormulaC30H57Cl2N3O3
Molecular Weight578.71 g/mol
Exact Mass577.38
IUPAC Name(2S)-6-amino-2-(benzylamino)-N-(2,3-diheptoxypropyl)hexanamide;dihydrochloride
SMILESCCCCCCCOCC(CNC(=O)[C@H](CCCCN)NCc1ccccc1)OCCCCCCC.Cl.Cl
InChIInChI=1S/C30H55N3O3.2ClH/c1-3-5-7-9-16-22-35-26-28(36-23-17-10-8-6-4-2)25-33-30(34)29(20-14-15-21-31)32-24-27-18-12-11-13-19-27;;/h11-13,18-19,28-29,32H,3-10,14-17,20-26,31H2,1-2H3,(H,33,34);2*1H/t28?,29-;;/m0../s1
InChIKeyQXCRXDVNBMERBS-NTAMSTPQSA-N
XLogP6.58
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-(benzylamino)-N-(2-heptoxy-3-methoxypropyl)hexanamide;dihydrochloride
CID 134231508
(2S)-6-amino-2-(benzylamino)-N-decylhexanamide
CID 134231394
(2S)-2,6-diamino-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride
CID 164615658
2-(benzylamino)-N-[2,3-bis(5-methoxypentoxy)propyl]acetamide;butan-1-amine
CID 142284000
2-(benzylamino)nonanoic acid
CID 54889620
(2S)-2-amino-N-[2,3-di(tetradecoxy)propyl]-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride
CID 134231569
acetyl chloride;6-amino-2-(benzylamino)hexanoic acid
CID 174530282
tert-butyl 2-(benzylamino)decanoate
CID 162010682
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
2-[(4-aminobutylamino)-hydroxymethyl]-N-butyl-8-phenylmethoxyoctanamide
CID 142044556
2-N-[(2S)-6-amino-1-(hexadecylamino)-1-oxohexan-2-yl]-1-N-propan-2-ylbenzene-1,2-dicarboxamide
CID 139804241
benzyl N-[(2S)-6-amino-1-[[(2S)-6-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;dihydrochloride
CID 57398227

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(benzylamino)-N-(2,3-diheptoxypropyl)hexanamide;dihydrochloride?
The IUPAC name of (2S)-6-amino-2-(benzylamino)-N-(2,3-diheptoxypropyl)hexanamide;dihydrochloride (CID 134231468) is (2S)-6-amino-2-(benzylamino)-N-(2,3-diheptoxypropyl)hexanamide;dihydrochloride.
What is the SMILES notation for (2S)-6-amino-2-(benzylamino)-N-(2,3-diheptoxypropyl)hexanamide;dihydrochloride?
The canonical SMILES for (2S)-6-amino-2-(benzylamino)-N-(2,3-diheptoxypropyl)hexanamide;dihydrochloride is CCCCCCCOCC(CNC(=O)[C@H](CCCCN)NCc1ccccc1)OCCCCCCC.Cl.Cl.
What is the InChIKey of (2S)-6-amino-2-(benzylamino)-N-(2,3-diheptoxypropyl)hexanamide;dihydrochloride?
The InChIKey is QXCRXDVNBMERBS-NTAMSTPQSA-N. The full InChI is InChI=1S/C30H55N3O3.2ClH/c1-3-5-7-9-16-22-35-26-28(36-23-17-10-8-6-4-2)25-33-30(34)29(20-14-15-21-31)32-24-27-18-12-11-13-19-27;;/h11-13,18-19,28-29,32H,3-10,14-17,20-26,31H2,1-2H3,(H,33,34);2*1H/t28?,29-;;/m0../s1.
What are the key properties of (2S)-6-amino-2-(benzylamino)-N-(2,3-diheptoxypropyl)hexanamide;dihydrochloride?
(2S)-6-amino-2-(benzylamino)-N-(2,3-diheptoxypropyl)hexanamide;dihydrochloride has a molecular weight of 578.71 g/mol, XLogP of 6.58, 25 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(benzylamino)-N-(2,3-diheptoxypropyl)hexanamide;dihydrochloride is sourced from PubChem (CID 134231468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).