ethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

C34H41N3O7 — CID 3691843

IUPACethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C34H41N3O7/c1-5-42-32(40)29(21-25-16-18-27(19-17-25)43-23-26-14-10-7-11-15-26)37-31(39)28(20-24-12-8-6-9-13-24)36-30(38)22-35-33(41)44-34(2,3)4/h6-19,28-29H,5,20-23H2,1-4H3,(H,35,41)(H,36,38)(H,37,39)
InChIKeyVUVSDXLJMBRSKD-UHFFFAOYSA-N
MW603.72 g/mol
LogP4.11
Rot. Bonds14

About ethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

ethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 3691843) has the molecular formula C34H41N3O7 and a molecular weight of 603.72 g/mol. Its IUPAC name is ethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID3691843
Molecular FormulaC34H41N3O7
Molecular Weight603.72 g/mol
Exact Mass603.29
IUPAC Nameethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C34H41N3O7/c1-5-42-32(40)29(21-25-16-18-27(19-17-25)43-23-26-14-10-7-11-15-26)37-31(39)28(20-24-12-8-6-9-13-24)36-30(38)22-35-33(41)44-34(2,3)4/h6-19,28-29H,5,20-23H2,1-4H3,(H,35,41)(H,36,38)(H,37,39)
InChIKeyVUVSDXLJMBRSKD-UHFFFAOYSA-N
XLogP4.11
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.72
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-[[1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 3131259
tert-butyl N-[2-[[(2R)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 7073096
tert-butyl N-[2-[[(2S)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 124715992
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
methyl (2S)-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142265
methyl (2R)-2-[[(2R)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142268
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid
CID 129315466
tert-butyl N-[2-[[2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 7097838
benzyl (2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoate
CID 139553937
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834
benzyl 2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]acetate
CID 12854305

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of ethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 3691843) is ethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for ethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is CCOC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is VUVSDXLJMBRSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O7/c1-5-42-32(40)29(21-25-16-18-27(19-17-25)43-23-26-14-10-7-11-15-26)37-31(39)28(20-24-12-8-6-9-13-24)36-30(38)22-35-33(41)44-34(2,3)4/h6-19,28-29H,5,20-23H2,1-4H3,(H,35,41)(H,36,38)(H,37,39).
What are the key properties of ethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
ethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 603.72 g/mol, XLogP of 4.11, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 3691843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).