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

C29H35N3O6 — CID 18212879

IUPACmethyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
SMILESC#Cc1ccc(C(C(=O)NCC(=O)OC)N(CC)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H35N3O6/c1-7-20-14-16-22(17-15-20)25(26(34)30-19-24(33)37-6)32(8-2)27(35)23(18-21-12-10-9-11-13-21)31-28(36)38-29(3,4)5/h1,9-17,23,25H,8,18-19H2,2-6H3,(H,30,34)(H,31,36)
InChIKeyQBPKJMGIOPLRMH-UHFFFAOYSA-N
MW521.61 g/mol
LogP2.98
Rot. Bonds10

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

methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate (PubChem CID 18212879) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
PubChem CID18212879
Molecular FormulaC29H35N3O6
Molecular Weight521.61 g/mol
Exact Mass521.25
IUPAC Namemethyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
SMILESC#Cc1ccc(C(C(=O)NCC(=O)OC)N(CC)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H35N3O6/c1-7-20-14-16-22(17-15-20)25(26(34)30-19-24(33)37-6)32(8-2)27(35)23(18-21-12-10-9-11-13-21)31-28(36)38-29(3,4)5/h1,9-17,23,25H,8,18-19H2,2-6H3,(H,30,34)(H,31,36)
InChIKeyQBPKJMGIOPLRMH-UHFFFAOYSA-N
XLogP2.98
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Related Compounds

tert-butyl N-[1-[ethyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212869
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18212834
methyl 2-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
CID 18032587
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212870
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
CID 18009787
methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]-2-phenylacetyl]amino]acetate
CID 18214484
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212586
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213441
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212874
methyl 2-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]acetyl]amino]acetate
CID 18214634
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214290
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216570

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate (CID 18212879) is methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate is C#Cc1ccc(C(C(=O)NCC(=O)OC)N(CC)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate?
The InChIKey is QBPKJMGIOPLRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6/c1-7-20-14-16-22(17-15-20)25(26(34)30-19-24(33)37-6)32(8-2)27(35)23(18-21-12-10-9-11-13-21)31-28(36)38-29(3,4)5/h1,9-17,23,25H,8,18-19H2,2-6H3,(H,30,34)(H,31,36).
What are the key properties of methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate has a molecular weight of 521.61 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18212879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).