benzyl N-[4-[benzyl-[3-(phenoxycarbonyl(15N)amino)propyl](15N)amino](1,4-13C2)butyl]carbamate

C29H35N3O4 — CID 10696527

IUPACbenzyl N-[4-[benzyl-[3-(phenoxycarbonyl(15N)amino)propyl](15N)amino](1,4-13C2)butyl]carbamate
SMILESO=C([15NH][13CH2]CC[13CH2][15N](CCC[15NH]C(=O)Oc1ccccc1)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H35N3O4/c33-28(35-24-26-15-6-2-7-16-26)30-19-10-11-21-32(23-25-13-4-1-5-14-25)22-12-20-31-29(34)36-27-17-8-3-9-18-27/h1-9,13-18H,10-12,19-24H2,(H,30,33)(H,31,34)/i19+1,21+1,30+1,31+1,32+1
InChIKeyNECCPPHXLTWEOV-MTHUWOCNSA-N
MW494.58 g/mol
LogP5.37
Rot. Bonds14

About benzyl N-[4-[benzyl-[3-(phenoxycarbonyl(15N)amino)propyl](15N)amino](1,4-13C2)butyl]carbamate

benzyl N-[4-[benzyl-[3-(phenoxycarbonyl(15N)amino)propyl](15N)amino](1,4-13C2)butyl]carbamate (PubChem CID 10696527) has the molecular formula C29H35N3O4 and a molecular weight of 494.58 g/mol. Its IUPAC name is benzyl N-[4-[benzyl-[3-(phenoxycarbonyl(15N)amino)propyl](15N)amino](1,4-13C2)butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[benzyl-[3-(phenoxycarbonyl(15N)amino)propyl](15N)amino](1,4-13C2)butyl]carbamate
PubChem CID10696527
Molecular FormulaC29H35N3O4
Molecular Weight494.58 g/mol
Exact Mass494.26
IUPAC Namebenzyl N-[4-[benzyl-[3-(phenoxycarbonyl(15N)amino)propyl](15N)amino](1,4-13C2)butyl]carbamate
SMILESO=C([15NH][13CH2]CC[13CH2][15N](CCC[15NH]C(=O)Oc1ccccc1)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H35N3O4/c33-28(35-24-26-15-6-2-7-16-26)30-19-10-11-21-32(23-25-13-4-1-5-14-25)22-12-20-31-29(34)36-27-17-8-3-9-18-27/h1-9,13-18H,10-12,19-24H2,(H,30,33)(H,31,34)/i19+1,21+1,30+1,31+1,32+1
InChIKeyNECCPPHXLTWEOV-MTHUWOCNSA-N
XLogP5.37
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 127503567
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benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
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benzyl N-(8-bromooctyl)carbamate
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benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
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benzyl N-[2-[bis(2-hydroxyethyl)amino]ethyl]carbamate
CID 23510764
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]carbamate
CID 23625344
[2-(octadecylcarbamoyl)phenyl]methyl N-[3-(dibenzylamino)propyl]carbamate
CID 70150993
phenyl N-(3-bromopropyl)carbamate
CID 142499000
3-(phenoxycarbonylamino)propyl N-(3-hydroxypropyl)carbamate
CID 101097909

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[benzyl-[3-(phenoxycarbonyl(15N)amino)propyl](15N)amino](1,4-13C2)butyl]carbamate?
The IUPAC name of benzyl N-[4-[benzyl-[3-(phenoxycarbonyl(15N)amino)propyl](15N)amino](1,4-13C2)butyl]carbamate (CID 10696527) is benzyl N-[4-[benzyl-[3-(phenoxycarbonyl(15N)amino)propyl](15N)amino](1,4-13C2)butyl]carbamate.
What is the SMILES notation for benzyl N-[4-[benzyl-[3-(phenoxycarbonyl(15N)amino)propyl](15N)amino](1,4-13C2)butyl]carbamate?
The canonical SMILES for benzyl N-[4-[benzyl-[3-(phenoxycarbonyl(15N)amino)propyl](15N)amino](1,4-13C2)butyl]carbamate is O=C([15NH][13CH2]CC[13CH2][15N](CCC[15NH]C(=O)Oc1ccccc1)Cc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[benzyl-[3-(phenoxycarbonyl(15N)amino)propyl](15N)amino](1,4-13C2)butyl]carbamate?
The InChIKey is NECCPPHXLTWEOV-MTHUWOCNSA-N. The full InChI is InChI=1S/C29H35N3O4/c33-28(35-24-26-15-6-2-7-16-26)30-19-10-11-21-32(23-25-13-4-1-5-14-25)22-12-20-31-29(34)36-27-17-8-3-9-18-27/h1-9,13-18H,10-12,19-24H2,(H,30,33)(H,31,34)/i19+1,21+1,30+1,31+1,32+1.
What are the key properties of benzyl N-[4-[benzyl-[3-(phenoxycarbonyl(15N)amino)propyl](15N)amino](1,4-13C2)butyl]carbamate?
benzyl N-[4-[benzyl-[3-(phenoxycarbonyl(15N)amino)propyl](15N)amino](1,4-13C2)butyl]carbamate has a molecular weight of 494.58 g/mol, XLogP of 5.37, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[benzyl-[3-(phenoxycarbonyl(15N)amino)propyl](15N)amino](1,4-13C2)butyl]carbamate is sourced from PubChem (CID 10696527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).