tert-butyl N-[3-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate

C27H35N3O4 — CID 108918958

IUPACtert-butyl N-[3-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCCN(C(=O)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H35N3O4/c1-27(2,3)34-26(33)28-16-15-23(31)29-17-10-18-30(20-19-29)25(32)24(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-14,24H,10,15-20H2,1-3H3,(H,28,33)
InChIKeySRPCQKFZBMDBKK-UHFFFAOYSA-N
MW465.59 g/mol
LogP3.79
Rot. Bonds6

About tert-butyl N-[3-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate (PubChem CID 108918958) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
PubChem CID108918958
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Nametert-butyl N-[3-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCCN(C(=O)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H35N3O4/c1-27(2,3)34-26(33)28-16-15-23(31)29-17-10-18-30(20-19-29)25(32)24(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-14,24H,10,15-20H2,1-3H3,(H,28,33)
InChIKeySRPCQKFZBMDBKK-UHFFFAOYSA-N
XLogP3.79
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[3-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-3-oxopropyl]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-[[1-(2,2-diphenylacetyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919219
tert-butyl N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543192
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
tert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543198
tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543250
tert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate
CID 51211032
tert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543259
tert-butyl N-[3-[4-[2-(3-bromophenyl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108919003
tert-butyl N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 29218414
tert-butyl N-[3-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543189
tert-butyl N-[3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108919035
[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543185

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate (CID 108918958) is tert-butyl N-[3-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCCN(C(=O)C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[3-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The InChIKey is SRPCQKFZBMDBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-27(2,3)34-26(33)28-16-15-23(31)29-17-10-18-30(20-19-29)25(32)24(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-14,24H,10,15-20H2,1-3H3,(H,28,33).
What are the key properties of tert-butyl N-[3-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate has a molecular weight of 465.59 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 108918958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).