3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate

C32H38N4O8 — CID 118581814

IUPAC3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate
SMILESO=C(NCc1cccc(CNC(=O)OCCCNC(=O)OCc2ccccc2)c1)OCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C32H38N4O8/c37-29(43-23-25-10-3-1-4-11-25)33-16-8-18-41-31(39)35-21-27-14-7-15-28(20-27)22-36-32(40)42-19-9-17-34-30(38)44-24-26-12-5-2-6-13-26/h1-7,10-15,20H,8-9,16-19,21-24H2,(H,33,37)(H,34,38)(H,35,39)(H,36,40)
InChIKeyBYCQKJXMJFFBAR-UHFFFAOYSA-N
MW606.68 g/mol
LogP4.77
Rot. Bonds16

About 3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate

3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate (PubChem CID 118581814) has the molecular formula C32H38N4O8 and a molecular weight of 606.68 g/mol. Its IUPAC name is 3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate
PubChem CID118581814
Molecular FormulaC32H38N4O8
Molecular Weight606.68 g/mol
Exact Mass606.27
IUPAC Name3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate
SMILESO=C(NCc1cccc(CNC(=O)OCCCNC(=O)OCc2ccccc2)c1)OCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C32H38N4O8/c37-29(43-23-25-10-3-1-4-11-25)33-16-8-18-41-31(39)35-21-27-14-7-15-28(20-27)22-36-32(40)42-19-9-17-34-30(38)44-24-26-12-5-2-6-13-26/h1-7,10-15,20H,8-9,16-19,21-24H2,(H,33,37)(H,34,38)(H,35,39)(H,36,40)
InChIKeyBYCQKJXMJFFBAR-UHFFFAOYSA-N
XLogP4.77
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.68
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
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CID 159969461
benzyl N-[(3-methoxyphenyl)methyl]carbamate
CID 110779928
(3-ethylphenyl)methyl N-benzylcarbamate
CID 174484716
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785
methyl 2-[3-[[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]phenyl]acetate
CID 140515450
benzyl N-(5-aminooxypentyl)carbamate;hydrochloride
CID 165436022
benzyl N-[(3-formamidophenyl)methyl]carbamate
CID 86609841
benzyl N-(8-bromooctyl)carbamate
CID 86200547
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
hydroxy-oxo-[3-(phenylmethoxycarbonylamino)propyl]phosphanium
CID 19090886

Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate?
The IUPAC name of 3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate (CID 118581814) is 3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for 3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for 3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate is O=C(NCc1cccc(CNC(=O)OCCCNC(=O)OCc2ccccc2)c1)OCCCNC(=O)OCc1ccccc1.
What is the InChIKey of 3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate?
The InChIKey is BYCQKJXMJFFBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O8/c37-29(43-23-25-10-3-1-4-11-25)33-16-8-18-41-31(39)35-21-27-14-7-15-28(20-27)22-36-32(40)42-19-9-17-34-30(38)44-24-26-12-5-2-6-13-26/h1-7,10-15,20H,8-9,16-19,21-24H2,(H,33,37)(H,34,38)(H,35,39)(H,36,40).
What are the key properties of 3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate?
3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate has a molecular weight of 606.68 g/mol, XLogP of 4.77, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 118581814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).