methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate

C30H41N3O6 — CID 18215939

IUPACmethyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
SMILESCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1C
InChIInChI=1S/C30H41N3O6/c1-7-8-18-33(26(23-17-13-12-14-21(23)2)27(35)31-20-25(34)38-6)28(36)24(19-22-15-10-9-11-16-22)32-29(37)39-30(3,4)5/h9-17,24,26H,7-8,18-20H2,1-6H3,(H,31,35)(H,32,37)
InChIKeyPJISBKKXAJVWEV-UHFFFAOYSA-N
MW539.67 g/mol
LogP4.09
Rot. Bonds12

About methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate

methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate (PubChem CID 18215939) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
PubChem CID18215939
Molecular FormulaC30H41N3O6
Molecular Weight539.67 g/mol
Exact Mass539.30
IUPAC Namemethyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
SMILESCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1C
InChIInChI=1S/C30H41N3O6/c1-7-8-18-33(26(23-17-13-12-14-21(23)2)27(35)31-20-25(34)38-6)28(36)24(19-22-15-10-9-11-16-22)32-29(37)39-30(3,4)5/h9-17,24,26H,7-8,18-20H2,1-6H3,(H,31,35)(H,32,37)
InChIKeyPJISBKKXAJVWEV-UHFFFAOYSA-N
XLogP4.09
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-(2,3-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
CID 18217259
tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210231
tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217637
methyl 2-[[2-(2,6-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
CID 18217289
methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate
CID 18216029
methyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18060157
methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18047617
methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate
CID 18216179
tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216081
tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211367
tert-butyl N-[1-[hexyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217072
methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate
CID 18212384

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate (CID 18215939) is methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate is CCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1C.
What is the InChIKey of methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate?
The InChIKey is PJISBKKXAJVWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O6/c1-7-8-18-33(26(23-17-13-12-14-21(23)2)27(35)31-20-25(34)38-6)28(36)24(19-22-15-10-9-11-16-22)32-29(37)39-30(3,4)5/h9-17,24,26H,7-8,18-20H2,1-6H3,(H,31,35)(H,32,37).
What are the key properties of methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate has a molecular weight of 539.67 g/mol, XLogP of 4.09, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18215939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).