hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate

C31H63N3O3 — CID 135363859

IUPAChexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCCCOC(=O)N[C@@H](CCCCN)C(=O)NCCCCCCCC
InChIInChI=1S/C31H63N3O3/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-24-28-37-31(36)34-29(25-21-22-26-32)30(35)33-27-23-19-10-8-6-4-2/h29H,3-28,32H2,1-2H3,(H,33,35)(H,34,36)/t29-/m0/s1
InChIKeyMQKHKAFFCNMNNQ-LJAQVGFWSA-N
MW525.86 g/mol
LogP8.17
Rot. Bonds28

About hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate

hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 135363859) has the molecular formula C31H63N3O3 and a molecular weight of 525.86 g/mol. Its IUPAC name is hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namehexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate
PubChem CID135363859
Molecular FormulaC31H63N3O3
Molecular Weight525.86 g/mol
Exact Mass525.49
IUPAC Namehexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCCCOC(=O)N[C@@H](CCCCN)C(=O)NCCCCCCCC
InChIInChI=1S/C31H63N3O3/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-24-28-37-31(36)34-29(25-21-22-26-32)30(35)33-27-23-19-10-8-6-4-2/h29H,3-28,32H2,1-2H3,(H,33,35)(H,34,36)/t29-/m0/s1
InChIKeyMQKHKAFFCNMNNQ-LJAQVGFWSA-N
XLogP8.17
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.86
LogP ≤ 58.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-N-octadecyl-2-(propanoylamino)hexanamide
CID 21362219
N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide
CID 10010617
N-[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-oxo-1-(pentylamino)hexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 122633004
ethyl (2S)-2,6-bis(3-aminopropoxycarbonylamino)hexanoate
CID 126603854
N-(2-aminoethyl)-N'-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-2-hexadecylpropanediamide
CID 102434558
N-(2-aminoethyl)-N'-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-2-tetradecylpropanediamide
CID 102434564
ethyl 2,6-bis(3-aminopropoxycarbonylamino)hexanoate
CID 126603912
3-aminopropyl N-[4-(3-aminopropylamino)-5-oxo-5-(tetradecylamino)pentyl]carbamate
CID 89258604
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
6-amino-2-[(6-methyl-5-nonyltetradecoxy)carbonylamino]hexanoic acid
CID 175393915
prop-2-enyl 2-(octoxycarbonylamino)-6-[4-[[5-(octoxycarbonylamino)-6-oxo-6-prop-2-enoxyhexyl]carbamoyloxy]butoxycarbonylamino]hexanoate
CID 58225453
hexadecyl N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate
CID 135365577

Frequently Asked Questions

What is the IUPAC name of hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate (CID 135363859) is hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate is CCCCCCCCCCCCCCCCOC(=O)N[C@@H](CCCCN)C(=O)NCCCCCCCC.
What is the InChIKey of hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is MQKHKAFFCNMNNQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H63N3O3/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-24-28-37-31(36)34-29(25-21-22-26-32)30(35)33-27-23-19-10-8-6-4-2/h29H,3-28,32H2,1-2H3,(H,33,35)(H,34,36)/t29-/m0/s1.
What are the key properties of hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate?
hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 525.86 g/mol, XLogP of 8.17, 28 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 135363859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).