tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate

C27H35N3O5 — CID 18035040

IUPACtert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccccc1NC(=O)C(c1ccccc1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C1CC1C
InChIInChI=1S/C27H35N3O5/c1-17-11-9-10-14-20(17)28-24(32)23(19-12-7-6-8-13-19)30(22-15-18(22)2)25(33)21(16-31)29-26(34)35-27(3,4)5/h6-14,18,21-23,31H,15-16H2,1-5H3,(H,28,32)(H,29,34)
InChIKeySXPFKJOKZHOKAT-UHFFFAOYSA-N
MW481.59 g/mol
LogP3.80
Rot. Bonds8

About tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18035040) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID18035040
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Nametert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccccc1NC(=O)C(c1ccccc1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C1CC1C
InChIInChI=1S/C27H35N3O5/c1-17-11-9-10-14-20(17)28-24(32)23(19-12-7-6-8-13-19)30(22-15-18(22)2)25(33)21(16-31)29-26(34)35-27(3,4)5/h6-14,18,21-23,31H,15-16H2,1-5H3,(H,28,32)(H,29,34)
InChIKeySXPFKJOKZHOKAT-UHFFFAOYSA-N
XLogP3.80
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-[3-hydroxy-1-[(2-methylcyclopropyl)-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18035063
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046545
tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033618
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 N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069465
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18012243
tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046620
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023730
tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18034515
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046695
tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035069

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate (CID 18035040) is tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate is Cc1ccccc1NC(=O)C(c1ccccc1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C1CC1C.
What is the InChIKey of tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is SXPFKJOKZHOKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-17-11-9-10-14-20(17)28-24(32)23(19-12-7-6-8-13-19)30(22-15-18(22)2)25(33)21(16-31)29-26(34)35-27(3,4)5/h6-14,18,21-23,31H,15-16H2,1-5H3,(H,28,32)(H,29,34).
What are the key properties of tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 481.59 g/mol, XLogP of 3.80, 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)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18035040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).