benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate

C47H85N3O4 — CID 135364014

IUPACbenzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C47H85N3O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-33-39-45(51)50-44(38-35-41-49-47(53)54-42-43-36-31-30-32-37-43)46(52)48-40-34-29-27-25-14-12-10-8-6-4-2/h30-32,36-37,44H,3-29,33-35,38-42H2,1-2H3,(H,48,52)(H,49,53)(H,50,51)/t44-/m0/s1
InChIKeyTVOZSVUPYONKSS-SJARJILFSA-N
MW756.21 g/mol
LogP13.04
Rot. Bonds39

About benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate

benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate (PubChem CID 135364014) has the molecular formula C47H85N3O4 and a molecular weight of 756.21 g/mol. Its IUPAC name is benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
PubChem CID135364014
Molecular FormulaC47H85N3O4
Molecular Weight756.21 g/mol
Exact Mass755.65
IUPAC Namebenzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C47H85N3O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-33-39-45(51)50-44(38-35-41-49-47(53)54-42-43-36-31-30-32-37-43)46(52)48-40-34-29-27-25-14-12-10-8-6-4-2/h30-32,36-37,44H,3-29,33-35,38-42H2,1-2H3,(H,48,52)(H,49,53)(H,50,51)/t44-/m0/s1
InChIKeyTVOZSVUPYONKSS-SJARJILFSA-N
XLogP13.04
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.21
LogP ≤ 513.04
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

benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
CID 10669075
10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid
CID 100970161
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
CID 7233021
[8-[[(2S)-4-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-[6-(2-hexyldecanoyloxy)hexylamino]-1-oxobutan-2-yl]amino]-8-oxooctyl] 2-hexyldecanoate
CID 178056654
benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate
CID 4685091
benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
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 benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate?
The IUPAC name of benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate (CID 135364014) is benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate?
The canonical SMILES for benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate is CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NCCCCCCCCCCCC.
What is the InChIKey of benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate?
The InChIKey is TVOZSVUPYONKSS-SJARJILFSA-N. The full InChI is InChI=1S/C47H85N3O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-33-39-45(51)50-44(38-35-41-49-47(53)54-42-43-36-31-30-32-37-43)46(52)48-40-34-29-27-25-14-12-10-8-6-4-2/h30-32,36-37,44H,3-29,33-35,38-42H2,1-2H3,(H,48,52)(H,49,53)(H,50,51)/t44-/m0/s1.
What are the key properties of benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate?
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate has a molecular weight of 756.21 g/mol, XLogP of 13.04, 39 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate is sourced from PubChem (CID 135364014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).