benzyl N-[4-[4-[4-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate

C35H45N3O5 — CID 177101948

IUPACbenzyl N-[4-[4-[4-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate
SMILESCN(CCNC(=O)OC(C)(C)C)C(=O)CCc1ccc(-c2ccc(CCCCNC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C35H45N3O5/c1-35(2,3)43-34(41)37-24-25-38(4)32(39)22-17-28-15-20-31(21-16-28)30-18-13-27(14-19-30)10-8-9-23-36-33(40)42-26-29-11-6-5-7-12-29/h5-7,11-16,18-21H,8-10,17,22-26H2,1-4H3,(H,36,40)(H,37,41)
InChIKeyRRWNEWSCNHIMKC-UHFFFAOYSA-N
MW587.76 g/mol
LogP6.52
Rot. Bonds14

About benzyl N-[4-[4-[4-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate

benzyl N-[4-[4-[4-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate (PubChem CID 177101948) has the molecular formula C35H45N3O5 and a molecular weight of 587.76 g/mol. Its IUPAC name is benzyl N-[4-[4-[4-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-[4-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate
PubChem CID177101948
Molecular FormulaC35H45N3O5
Molecular Weight587.76 g/mol
Exact Mass587.34
IUPAC Namebenzyl N-[4-[4-[4-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate
SMILESCN(CCNC(=O)OC(C)(C)C)C(=O)CCc1ccc(-c2ccc(CCCCNC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C35H45N3O5/c1-35(2,3)43-34(41)37-24-25-38(4)32(39)22-17-28-15-20-31(21-16-28)30-18-13-27(14-19-30)10-8-9-23-36-33(40)42-26-29-11-6-5-7-12-29/h5-7,11-16,18-21H,8-10,17,22-26H2,1-4H3,(H,36,40)(H,37,41)
InChIKeyRRWNEWSCNHIMKC-UHFFFAOYSA-N
XLogP6.52
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.76
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[4-[4-[4-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-[4-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate?
The IUPAC name of benzyl N-[4-[4-[4-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate (CID 177101948) is benzyl N-[4-[4-[4-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-[4-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-[4-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate is CN(CCNC(=O)OC(C)(C)C)C(=O)CCc1ccc(-c2ccc(CCCCNC(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of benzyl N-[4-[4-[4-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate?
The InChIKey is RRWNEWSCNHIMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O5/c1-35(2,3)43-34(41)37-24-25-38(4)32(39)22-17-28-15-20-31(21-16-28)30-18-13-27(14-19-30)10-8-9-23-36-33(40)42-26-29-11-6-5-7-12-29/h5-7,11-16,18-21H,8-10,17,22-26H2,1-4H3,(H,36,40)(H,37,41).
What are the key properties of benzyl N-[4-[4-[4-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate?
benzyl N-[4-[4-[4-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate has a molecular weight of 587.76 g/mol, XLogP of 6.52, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-[4-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate is sourced from PubChem (CID 177101948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).