3-[2-[3-[2-(propoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate

C28H39N3O6 — CID 122598408

IUPAC3-[2-[3-[2-(propoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate
SMILESCCCOC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OCCCOC(=O)NCc2ccccc2)c1
InChIInChI=1S/C28H39N3O6/c1-6-16-35-25(33)30-27(2,3)22-14-10-15-23(19-22)28(4,5)31-26(34)37-18-11-17-36-24(32)29-20-21-12-8-7-9-13-21/h7-10,12-15,19H,6,11,16-18,20H2,1-5H3,(H,29,32)(H,30,33)(H,31,34)
InChIKeyARDDRTIBPLQGGJ-UHFFFAOYSA-N
MW513.64 g/mol
LogP5.34
Rot. Bonds12

About 3-[2-[3-[2-(propoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate

3-[2-[3-[2-(propoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate (PubChem CID 122598408) has the molecular formula C28H39N3O6 and a molecular weight of 513.64 g/mol. Its IUPAC name is 3-[2-[3-[2-(propoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate.

Molecular Properties

Compound Name3-[2-[3-[2-(propoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate
PubChem CID122598408
Molecular FormulaC28H39N3O6
Molecular Weight513.64 g/mol
Exact Mass513.28
IUPAC Name3-[2-[3-[2-(propoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate
SMILESCCCOC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OCCCOC(=O)NCc2ccccc2)c1
InChIInChI=1S/C28H39N3O6/c1-6-16-35-25(33)30-27(2,3)22-14-10-15-23(19-22)28(4,5)31-26(34)37-18-11-17-36-24(32)29-20-21-12-8-7-9-13-21/h7-10,12-15,19H,6,11,16-18,20H2,1-5H3,(H,29,32)(H,30,33)(H,31,34)
InChIKeyARDDRTIBPLQGGJ-UHFFFAOYSA-N
XLogP5.34
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]propyl N-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl]carbamate
CID 88854435
4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate
CID 122597569
benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate
CID 58641875
benzene;ethyl N-benzylcarbamate
CID 67715166
2-sulfanylethyl N-(2-phenylpropan-2-yl)carbamate
CID 88875751
3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate
CID 159969461
(3-ethylphenyl)methyl N-benzylcarbamate
CID 174484716
3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 118581814
2-[2-[3-[2-(methoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 176797628
butyl N-[(4-hydroxyphenyl)methyl]carbamate
CID 67634230
propyl N-[[4-(2-aminoethyl)phenyl]methyl]carbamate
CID 112738600
ethane;3-[(3-methylphenyl)methylcarbamoyloxy]propyl acetate
CID 142907005

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-(propoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate?
The IUPAC name of 3-[2-[3-[2-(propoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate (CID 122598408) is 3-[2-[3-[2-(propoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate.
What is the SMILES notation for 3-[2-[3-[2-(propoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate?
The canonical SMILES for 3-[2-[3-[2-(propoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate is CCCOC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OCCCOC(=O)NCc2ccccc2)c1.
What is the InChIKey of 3-[2-[3-[2-(propoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate?
The InChIKey is ARDDRTIBPLQGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O6/c1-6-16-35-25(33)30-27(2,3)22-14-10-15-23(19-22)28(4,5)31-26(34)37-18-11-17-36-24(32)29-20-21-12-8-7-9-13-21/h7-10,12-15,19H,6,11,16-18,20H2,1-5H3,(H,29,32)(H,30,33)(H,31,34).
What are the key properties of 3-[2-[3-[2-(propoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate?
3-[2-[3-[2-(propoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate has a molecular weight of 513.64 g/mol, XLogP of 5.34, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-(propoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate is sourced from PubChem (CID 122598408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).