tert-butyl N-[1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C27H37N3O4 — CID 18212535

IUPACtert-butyl N-[1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1ccc(C(C(=O)NC(C)C)N(C)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H37N3O4/c1-18(2)28-24(31)23(21-15-13-19(3)14-16-21)30(7)25(32)22(17-20-11-9-8-10-12-20)29-26(33)34-27(4,5)6/h8-16,18,22-23H,17H2,1-7H3,(H,28,31)(H,29,33)
InChIKeyFXMXORMMPPBMBA-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.16
Rot. Bonds8

About tert-butyl N-[1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18212535) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is tert-butyl N-[1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18212535
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Nametert-butyl N-[1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1ccc(C(C(=O)NC(C)C)N(C)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H37N3O4/c1-18(2)28-24(31)23(21-15-13-19(3)14-16-21)30(7)25(32)22(17-20-11-9-8-10-12-20)29-26(33)34-27(4,5)6/h8-16,18,22-23H,17H2,1-7H3,(H,28,31)(H,29,33)
InChIKeyFXMXORMMPPBMBA-UHFFFAOYSA-N
XLogP4.16
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212925
tert-butyl 2-[[2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18020855
tert-butyl N-[1-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216345
tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216528
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212583
tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216060
tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-phenylacetyl]amino]-3-phenylpropanoate
CID 18049295
tert-butyl N-[1-[cyclopropyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214065
tert-butyl N-[1-[2-hydroxyethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068153
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-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214695
tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18034535

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18212535) is tert-butyl N-[1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1ccc(C(C(=O)NC(C)C)N(C)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is FXMXORMMPPBMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-18(2)28-24(31)23(21-15-13-19(3)14-16-21)30(7)25(32)22(17-20-11-9-8-10-12-20)29-26(33)34-27(4,5)6/h8-16,18,22-23H,17H2,1-7H3,(H,28,31)(H,29,33).
What are the key properties of tert-butyl N-[1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 467.61 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18212535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).