tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate

C27H37N3O5 — CID 18034515

IUPACtert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1cccc(C(C(=O)Nc2ccccc2C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)C)c1
InChIInChI=1S/C27H37N3O5/c1-17(2)30(25(33)22(16-31)29-26(34)35-27(5,6)7)23(20-13-10-11-18(3)15-20)24(32)28-21-14-9-8-12-19(21)4/h8-15,17,22-23,31H,16H2,1-7H3,(H,28,32)(H,29,34)
InChIKeyMNHJQNFSVTYKDJ-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.11
Rot. Bonds8

About tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18034515) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18034515
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Nametert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1cccc(C(C(=O)Nc2ccccc2C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)C)c1
InChIInChI=1S/C27H37N3O5/c1-17(2)30(25(33)22(16-31)29-26(34)35-27(5,6)7)23(20-13-10-11-18(3)15-20)24(32)28-21-14-9-8-12-19(21)4/h8-15,17,22-23,31H,16H2,1-7H3,(H,28,32)(H,29,34)
InChIKeyMNHJQNFSVTYKDJ-UHFFFAOYSA-N
XLogP4.11
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-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

Related Compounds

tert-butyl N-[1-[butan-2-yl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035895
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057345
tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18037650
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034533
tert-butyl N-[2-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017415
tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036030
tert-butyl N-[1-[ethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043920
tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18037095
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032925
tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214822
tert-butyl N-[1-[2-hydroxyethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056745
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214987

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate (CID 18034515) is tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate is Cc1cccc(C(C(=O)Nc2ccccc2C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)C)c1.
What is the InChIKey of tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is MNHJQNFSVTYKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-17(2)30(25(33)22(16-31)29-26(34)35-27(5,6)7)23(20-13-10-11-18(3)15-20)24(32)28-21-14-9-8-12-19(21)4/h8-15,17,22-23,31H,16H2,1-7H3,(H,28,32)(H,29,34).
What are the key properties of tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 483.61 g/mol, XLogP of 4.11, 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-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18034515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).