ethyl 3-(3,5-dichlorophenyl)-3-[[2-[2-[6-(methylamino)-2-pyridinyl]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate

C30H34Cl2N4O6 — CID 10129263

IUPACethyl 3-(3,5-dichlorophenyl)-3-[[2-[2-[6-(methylamino)-2-pyridinyl]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate
SMILESCCOC(=O)CC(NC(=O)C(COCc1ccccc1)NC(=O)OCCc1cccc(NC)n1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C30H34Cl2N4O6/c1-3-41-28(37)17-25(21-14-22(31)16-23(32)15-21)35-29(38)26(19-40-18-20-8-5-4-6-9-20)36-30(39)42-13-12-24-10-7-11-27(33-2)34-24/h4-11,14-16,25-26H,3,12-13,17-19H2,1-2H3,(H,33,34)(H,35,38)(H,36,39)
InChIKeyZUUZEIHAZMMQRC-UHFFFAOYSA-N
MW617.53 g/mol
LogP5.09
Rot. Bonds15

About ethyl 3-(3,5-dichlorophenyl)-3-[[2-[2-[6-(methylamino)-2-pyridinyl]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate

ethyl 3-(3,5-dichlorophenyl)-3-[[2-[2-[6-(methylamino)-2-pyridinyl]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate (PubChem CID 10129263) has the molecular formula C30H34Cl2N4O6 and a molecular weight of 617.53 g/mol. Its IUPAC name is ethyl 3-(3,5-dichlorophenyl)-3-[[2-[2-[6-(methylamino)-2-pyridinyl]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(3,5-dichlorophenyl)-3-[[2-[2-[6-(methylamino)-2-pyridinyl]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate
PubChem CID10129263
Molecular FormulaC30H34Cl2N4O6
Molecular Weight617.53 g/mol
Exact Mass616.19
IUPAC Nameethyl 3-(3,5-dichlorophenyl)-3-[[2-[2-[6-(methylamino)-2-pyridinyl]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate
SMILESCCOC(=O)CC(NC(=O)C(COCc1ccccc1)NC(=O)OCCc1cccc(NC)n1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C30H34Cl2N4O6/c1-3-41-28(37)17-25(21-14-22(31)16-23(32)15-21)35-29(38)26(19-40-18-20-8-5-4-6-9-20)36-30(39)42-13-12-24-10-7-11-27(33-2)34-24/h4-11,14-16,25-26H,3,12-13,17-19H2,1-2H3,(H,33,34)(H,35,38)(H,36,39)
InChIKeyZUUZEIHAZMMQRC-UHFFFAOYSA-N
XLogP5.09
TPSA127.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.53
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 3-(3,5-dichlorophenyl)-3-[[2-[2-[6-(methylamino)-2-pyridinyl]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate with MolForge

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Related Compounds

3-(3,5-dichlorophenyl)-3-[[3-phenylmethoxy-2-[3-(pyridin-2-ylamino)propoxycarbonylamino]propanoyl]amino]propanoic acid
CID 10175289
ethyl (3S)-3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl 3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl (3R)-3-(3,5-dichlorophenyl)-3-[(2-phenylacetyl)amino]propanoate;methane;hydrochloride
CID 158689603
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
benzyl N-[(2S)-1-chloro-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 101344202
ethyl 3-(2-aminooxypropanoylamino)-3-(3-chlorophenyl)propanoate
CID 167929050
methyl 2-[[(2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetate
CID 15344425
ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 101093222
(3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54035750
3-(4-chlorophenyl)-3-[[3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 69028308
tert-butyl N-[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 124545804
benzyl 3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53416076
ethyl 2-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 658436

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-dichlorophenyl)-3-[[2-[2-[6-(methylamino)-2-pyridinyl]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate?
The IUPAC name of ethyl 3-(3,5-dichlorophenyl)-3-[[2-[2-[6-(methylamino)-2-pyridinyl]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate (CID 10129263) is ethyl 3-(3,5-dichlorophenyl)-3-[[2-[2-[6-(methylamino)-2-pyridinyl]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-(3,5-dichlorophenyl)-3-[[2-[2-[6-(methylamino)-2-pyridinyl]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-(3,5-dichlorophenyl)-3-[[2-[2-[6-(methylamino)-2-pyridinyl]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate is CCOC(=O)CC(NC(=O)C(COCc1ccccc1)NC(=O)OCCc1cccc(NC)n1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of ethyl 3-(3,5-dichlorophenyl)-3-[[2-[2-[6-(methylamino)-2-pyridinyl]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate?
The InChIKey is ZUUZEIHAZMMQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O6/c1-3-41-28(37)17-25(21-14-22(31)16-23(32)15-21)35-29(38)26(19-40-18-20-8-5-4-6-9-20)36-30(39)42-13-12-24-10-7-11-27(33-2)34-24/h4-11,14-16,25-26H,3,12-13,17-19H2,1-2H3,(H,33,34)(H,35,38)(H,36,39).
What are the key properties of ethyl 3-(3,5-dichlorophenyl)-3-[[2-[2-[6-(methylamino)-2-pyridinyl]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate?
ethyl 3-(3,5-dichlorophenyl)-3-[[2-[2-[6-(methylamino)-2-pyridinyl]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate has a molecular weight of 617.53 g/mol, XLogP of 5.09, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-dichlorophenyl)-3-[[2-[2-[6-(methylamino)-2-pyridinyl]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate is sourced from PubChem (CID 10129263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).