tert-butyl N-[3-oxo-3-[3-[[(4-pyrrol-1-ylbenzoyl)amino]methyl]anilino]propyl]carbamate

C26H30N4O4 — CID 108921314

IUPACtert-butyl N-[3-oxo-3-[3-[[(4-pyrrol-1-ylbenzoyl)amino]methyl]anilino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1cccc(CNC(=O)c2ccc(-n3cccc3)cc2)c1
InChIInChI=1S/C26H30N4O4/c1-26(2,3)34-25(33)27-14-13-23(31)29-21-8-6-7-19(17-21)18-28-24(32)20-9-11-22(12-10-20)30-15-4-5-16-30/h4-12,15-17H,13-14,18H2,1-3H3,(H,27,33)(H,28,32)(H,29,31)
InChIKeyLRFBYFBGESVJTI-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.26
Rot. Bonds8

About tert-butyl N-[3-oxo-3-[3-[[(4-pyrrol-1-ylbenzoyl)amino]methyl]anilino]propyl]carbamate

tert-butyl N-[3-oxo-3-[3-[[(4-pyrrol-1-ylbenzoyl)amino]methyl]anilino]propyl]carbamate (PubChem CID 108921314) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[3-[[(4-pyrrol-1-ylbenzoyl)amino]methyl]anilino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[3-[[(4-pyrrol-1-ylbenzoyl)amino]methyl]anilino]propyl]carbamate
PubChem CID108921314
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Nametert-butyl N-[3-oxo-3-[3-[[(4-pyrrol-1-ylbenzoyl)amino]methyl]anilino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1cccc(CNC(=O)c2ccc(-n3cccc3)cc2)c1
InChIInChI=1S/C26H30N4O4/c1-26(2,3)34-25(33)27-14-13-23(31)29-21-8-6-7-19(17-21)18-28-24(32)20-9-11-22(12-10-20)30-15-4-5-16-30/h4-12,15-17H,13-14,18H2,1-3H3,(H,27,33)(H,28,32)(H,29,31)
InChIKeyLRFBYFBGESVJTI-UHFFFAOYSA-N
XLogP4.26
TPSA101.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-oxo-3-[3-[[(4-pyrrol-1-ylbenzoyl)amino]methyl]anilino]propyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[3-[[(2-methoxyacetyl)amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921371
tert-butyl N-[3-[3-[[[2-(3-methylphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921418
tert-butyl N-[3-oxo-3-[[3-(3-phenylpropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108921325
tert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921201
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-pyrrol-1-ylbenzamide
CID 108924009
tert-butyl N-[3-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921420
tert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921378
tert-butyl N-[3-[3-[(cyclopropanecarbonylamino)methyl]anilino]-3-oxopropyl]carbamate
CID 108921319
tert-butyl N-[3-[3-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921236
tert-butyl N-[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921247
tert-butyl N-[3-[[3-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921382
tert-butyl N-[3-[[3-[(3-hydroxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921392

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[3-[[(4-pyrrol-1-ylbenzoyl)amino]methyl]anilino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[3-[[(4-pyrrol-1-ylbenzoyl)amino]methyl]anilino]propyl]carbamate (CID 108921314) is tert-butyl N-[3-oxo-3-[3-[[(4-pyrrol-1-ylbenzoyl)amino]methyl]anilino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[3-[[(4-pyrrol-1-ylbenzoyl)amino]methyl]anilino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[3-[[(4-pyrrol-1-ylbenzoyl)amino]methyl]anilino]propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1cccc(CNC(=O)c2ccc(-n3cccc3)cc2)c1.
What is the InChIKey of tert-butyl N-[3-oxo-3-[3-[[(4-pyrrol-1-ylbenzoyl)amino]methyl]anilino]propyl]carbamate?
The InChIKey is LRFBYFBGESVJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-26(2,3)34-25(33)27-14-13-23(31)29-21-8-6-7-19(17-21)18-28-24(32)20-9-11-22(12-10-20)30-15-4-5-16-30/h4-12,15-17H,13-14,18H2,1-3H3,(H,27,33)(H,28,32)(H,29,31).
What are the key properties of tert-butyl N-[3-oxo-3-[3-[[(4-pyrrol-1-ylbenzoyl)amino]methyl]anilino]propyl]carbamate?
tert-butyl N-[3-oxo-3-[3-[[(4-pyrrol-1-ylbenzoyl)amino]methyl]anilino]propyl]carbamate has a molecular weight of 462.55 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-[3-[[(4-pyrrol-1-ylbenzoyl)amino]methyl]anilino]propyl]carbamate is sourced from PubChem (CID 108921314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).