benzyl N-[1-[[2-[(17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C40H53N3O5 — CID 619091

IUPACbenzyl N-[1-[[2-[(17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(=O)C1CCC2C3CCC4CC(NC(=O)CNC(=O)C(Cc5ccccc5)NC(=O)OCc5ccccc5)CCC4(C)C3CCC12C
InChIInChI=1S/C40H53N3O5/c1-26(44)32-16-17-33-31-15-14-29-23-30(18-20-39(29,2)34(31)19-21-40(32,33)3)42-36(45)24-41-37(46)35(22-27-10-6-4-7-11-27)43-38(47)48-25-28-12-8-5-9-13-28/h4-13,29-35H,14-25H2,1-3H3,(H,41,46)(H,42,45)(H,43,47)
InChIKeyJXEKRVISCGWORZ-UHFFFAOYSA-N
MW655.88 g/mol
LogP6.37
Rot. Bonds10

About benzyl N-[1-[[2-[(17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[1-[[2-[(17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 619091) has the molecular formula C40H53N3O5 and a molecular weight of 655.88 g/mol. Its IUPAC name is benzyl N-[1-[[2-[(17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[2-[(17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID619091
Molecular FormulaC40H53N3O5
Molecular Weight655.88 g/mol
Exact Mass655.40
IUPAC Namebenzyl N-[1-[[2-[(17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(=O)C1CCC2C3CCC4CC(NC(=O)CNC(=O)C(Cc5ccccc5)NC(=O)OCc5ccccc5)CCC4(C)C3CCC12C
InChIInChI=1S/C40H53N3O5/c1-26(44)32-16-17-33-31-15-14-29-23-30(18-20-39(29,2)34(31)19-21-40(32,33)3)42-36(45)24-41-37(46)35(22-27-10-6-4-7-11-27)43-38(47)48-25-28-12-8-5-9-13-28/h4-13,29-35H,14-25H2,1-3H3,(H,41,46)(H,42,45)(H,43,47)
InChIKeyJXEKRVISCGWORZ-UHFFFAOYSA-N
XLogP6.37
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.88
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl N-[1-[[2-[(17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]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-[1-[[2-[(17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[2-[(17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 619091) is benzyl N-[1-[[2-[(17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[2-[(17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[2-[(17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(=O)C1CCC2C3CCC4CC(NC(=O)CNC(=O)C(Cc5ccccc5)NC(=O)OCc5ccccc5)CCC4(C)C3CCC12C.
What is the InChIKey of benzyl N-[1-[[2-[(17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is JXEKRVISCGWORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N3O5/c1-26(44)32-16-17-33-31-15-14-29-23-30(18-20-39(29,2)34(31)19-21-40(32,33)3)42-36(45)24-41-37(46)35(22-27-10-6-4-7-11-27)43-38(47)48-25-28-12-8-5-9-13-28/h4-13,29-35H,14-25H2,1-3H3,(H,41,46)(H,42,45)(H,43,47).
What are the key properties of benzyl N-[1-[[2-[(17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[1-[[2-[(17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 655.88 g/mol, XLogP of 6.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[2-[(17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 619091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).