tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C33H39N3O4 — CID 18213937

IUPACtert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1ccccc1NC(=O)C(c1ccccc1C)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C33H39N3O4/c1-22-13-9-11-17-26(22)29(30(37)34-27-18-12-10-14-23(27)2)36(25-19-20-25)31(38)28(21-24-15-7-6-8-16-24)35-32(39)40-33(3,4)5/h6-18,25,28-29H,19-21H2,1-5H3,(H,34,37)(H,35,39)
InChIKeyKRQOMDMOEQIYHI-UHFFFAOYSA-N
MW541.69 g/mol
LogP6.11
Rot. Bonds9

About tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18213937) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18213937
Molecular FormulaC33H39N3O4
Molecular Weight541.69 g/mol
Exact Mass541.29
IUPAC Nametert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1ccccc1NC(=O)C(c1ccccc1C)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C33H39N3O4/c1-22-13-9-11-17-26(22)29(30(37)34-27-18-12-10-14-23(27)2)36(25-19-20-25)31(38)28(21-24-15-7-6-8-16-24)35-32(39)40-33(3,4)5/h6-18,25,28-29H,19-21H2,1-5H3,(H,34,37)(H,35,39)
InChIKeyKRQOMDMOEQIYHI-UHFFFAOYSA-N
XLogP6.11
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215257
tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213938
tert-butyl N-[5-amino-1-[cyclopropyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062145
tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069135
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214081
tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215512
tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18050750
tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050730
tert-butyl N-[1-[cyclopropyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056670
tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215182
tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067920
tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067833

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18213937) is tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1ccccc1NC(=O)C(c1ccccc1C)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is KRQOMDMOEQIYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-22-13-9-11-17-26(22)29(30(37)34-27-18-12-10-14-23(27)2)36(25-19-20-25)31(38)28(21-24-15-7-6-8-16-24)35-32(39)40-33(3,4)5/h6-18,25,28-29H,19-21H2,1-5H3,(H,34,37)(H,35,39).
What are the key properties of tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 541.69 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18213937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).