methyl 2-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]acetyl]amino]acetate

C30H41N3O6 — CID 18214634

IUPACmethyl 2-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]acetyl]amino]acetate
SMILESCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(CC)cc1
InChIInChI=1S/C30H41N3O6/c1-7-18-33(26(27(35)31-20-25(34)38-6)23-16-14-21(8-2)15-17-23)28(36)24(19-22-12-10-9-11-13-22)32-29(37)39-30(3,4)5/h9-17,24,26H,7-8,18-20H2,1-6H3,(H,31,35)(H,32,37)
InChIKeyBPFPOEBRCQHIRQ-UHFFFAOYSA-N
MW539.67 g/mol
LogP3.95
Rot. Bonds12

About methyl 2-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]acetyl]amino]acetate

methyl 2-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]acetyl]amino]acetate (PubChem CID 18214634) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is methyl 2-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]acetyl]amino]acetate
PubChem CID18214634
Molecular FormulaC30H41N3O6
Molecular Weight539.67 g/mol
Exact Mass539.30
IUPAC Namemethyl 2-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]acetyl]amino]acetate
SMILESCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(CC)cc1
InChIInChI=1S/C30H41N3O6/c1-7-18-33(26(27(35)31-20-25(34)38-6)23-16-14-21(8-2)15-17-23)28(36)24(19-22-12-10-9-11-13-22)32-29(37)39-30(3,4)5/h9-17,24,26H,7-8,18-20H2,1-6H3,(H,31,35)(H,32,37)
InChIKeyBPFPOEBRCQHIRQ-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]-2-phenylacetyl]amino]acetate
CID 18214484
methyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-phenylacetyl]amino]acetate
CID 18068392
methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18215774
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217759
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214337
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18212834
methyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-phenylacetyl]amino]acetate
CID 18212204
methyl 2-[[2-[hexyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18211349
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-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18218040
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
CID 18212879
methyl 2-[[2-(4-ethylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 18036907

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]acetyl]amino]acetate (CID 18214634) is methyl 2-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]acetyl]amino]acetate is CCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(CC)cc1.
What is the InChIKey of methyl 2-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]acetyl]amino]acetate?
The InChIKey is BPFPOEBRCQHIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O6/c1-7-18-33(26(27(35)31-20-25(34)38-6)23-16-14-21(8-2)15-17-23)28(36)24(19-22-12-10-9-11-13-22)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-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]acetyl]amino]acetate?
methyl 2-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]acetyl]amino]acetate has a molecular weight of 539.67 g/mol, XLogP of 3.95, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]acetyl]amino]acetate is sourced from PubChem (CID 18214634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).