3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(E)-5-(2-hydroxy-4-methylpentanoyl)oxy-6-(3-phenyloxiran-2-yl)hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid

C35H45ClN2O9 — CID 88631721

IUPAC3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(E)-5-(2-hydroxy-4-methylpentanoyl)oxy-6-(3-phenyloxiran-2-yl)hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid
SMILESCOc1ccc(CC(NC(=O)/C=C/CC(OC(=O)C(O)CC(C)C)C(C)C2OC2c2ccccc2)C(=O)NCC(C)C(=O)O)cc1Cl
InChIInChI=1S/C35H45ClN2O9/c1-20(2)16-27(39)35(44)46-28(22(4)31-32(47-31)24-10-7-6-8-11-24)12-9-13-30(40)38-26(33(41)37-19-21(3)34(42)43)18-23-14-15-29(45-5)25(36)17-23/h6-11,13-15,17,20-22,26-28,31-32,39H,12,16,18-19H2,1-5H3,(H,37,41)(H,38,40)(H,42,43)/b13-9+
InChIKeyAYWVFWGYELBEQQ-UKTHLTGXSA-N
MW673.20 g/mol
LogP4.25
Rot. Bonds18

About 3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(E)-5-(2-hydroxy-4-methylpentanoyl)oxy-6-(3-phenyloxiran-2-yl)hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid

3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(E)-5-(2-hydroxy-4-methylpentanoyl)oxy-6-(3-phenyloxiran-2-yl)hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid (PubChem CID 88631721) has the molecular formula C35H45ClN2O9 and a molecular weight of 673.20 g/mol. Its IUPAC name is 3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(E)-5-(2-hydroxy-4-methylpentanoyl)oxy-6-(3-phenyloxiran-2-yl)hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(E)-5-(2-hydroxy-4-methylpentanoyl)oxy-6-(3-phenyloxiran-2-yl)hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid
PubChem CID88631721
Molecular FormulaC35H45ClN2O9
Molecular Weight673.20 g/mol
Exact Mass672.28
IUPAC Name3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(E)-5-(2-hydroxy-4-methylpentanoyl)oxy-6-(3-phenyloxiran-2-yl)hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid
SMILESCOc1ccc(CC(NC(=O)/C=C/CC(OC(=O)C(O)CC(C)C)C(C)C2OC2c2ccccc2)C(=O)NCC(C)C(=O)O)cc1Cl
InChIInChI=1S/C35H45ClN2O9/c1-20(2)16-27(39)35(44)46-28(22(4)31-32(47-31)24-10-7-6-8-11-24)12-9-13-30(40)38-26(33(41)37-19-21(3)34(42)43)18-23-14-15-29(45-5)25(36)17-23/h6-11,13-15,17,20-22,26-28,31-32,39H,12,16,18-19H2,1-5H3,(H,37,41)(H,38,40)(H,42,43)/b13-9+
InChIKeyAYWVFWGYELBEQQ-UKTHLTGXSA-N
XLogP4.25
TPSA163.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.20
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-2-hydroxy-4-methylpentanoate
CID 162912762
[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl] (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate
CID 71583254
[(2S)-1-[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl]oxy-4-methyl-1-oxopentan-2-yl] (2S)-5-azido-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoate
CID 71584395
(E,2S)-2-[[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[[(E,6S)-6-[(3R)-3-phenyloxiran-2-yl]hept-2-enoyl]amino]propanoyl]amino]-2,2-dimethylpropanoyl]amino]-5-(dimethylamino)hex-3-enoate
CID 164901671
[(2S)-1-[[(E,1R,2R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-8-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-hydroxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 12016123
[(E)-8-[[3-(3-chloro-4-methoxyphenyl)-1-(methylsulfonylmethoxy)-1-oxopropan-2-yl]amino]-1-methoxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl] 2-(2,2-dimethylbutanoyloxy)-4-methylpentanoate
CID 18725273
3-(3-chloro-4-methoxyphenyl)-N-ethyl-2-(prop-2-enoylamino)propanamide
CID 123208959
2,2,2-trichloroethyl 3-(3-chloro-4-methoxyphenyl)-2-[[(2E,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]propanoate
CID 59936723
methyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate
CID 164901677
benzyl (2S)-2-[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyloxy]-4-methylpentanoate
CID 10555628
(2S)-2-[[3-[[[3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoyl]amino]methyl]-4-hydroxy-3-methyl-2-oxobutyl]amino]-4,4-dimethylpentanoic acid
CID 139366673
[(2S)-1-(2-acetamidoethylsulfanyl)-4-methyl-1-oxopentan-2-yl] 3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-(1-methylpyrazol-4-yl)octa-2,7-dienoyl]amino]propanoyl]amino]-2,2-dimethylpropanoate
CID 175776151

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(E)-5-(2-hydroxy-4-methylpentanoyl)oxy-6-(3-phenyloxiran-2-yl)hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(E)-5-(2-hydroxy-4-methylpentanoyl)oxy-6-(3-phenyloxiran-2-yl)hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid (CID 88631721) is 3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(E)-5-(2-hydroxy-4-methylpentanoyl)oxy-6-(3-phenyloxiran-2-yl)hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(E)-5-(2-hydroxy-4-methylpentanoyl)oxy-6-(3-phenyloxiran-2-yl)hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(E)-5-(2-hydroxy-4-methylpentanoyl)oxy-6-(3-phenyloxiran-2-yl)hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid is COc1ccc(CC(NC(=O)/C=C/CC(OC(=O)C(O)CC(C)C)C(C)C2OC2c2ccccc2)C(=O)NCC(C)C(=O)O)cc1Cl.
What is the InChIKey of 3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(E)-5-(2-hydroxy-4-methylpentanoyl)oxy-6-(3-phenyloxiran-2-yl)hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid?
The InChIKey is AYWVFWGYELBEQQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C35H45ClN2O9/c1-20(2)16-27(39)35(44)46-28(22(4)31-32(47-31)24-10-7-6-8-11-24)12-9-13-30(40)38-26(33(41)37-19-21(3)34(42)43)18-23-14-15-29(45-5)25(36)17-23/h6-11,13-15,17,20-22,26-28,31-32,39H,12,16,18-19H2,1-5H3,(H,37,41)(H,38,40)(H,42,43)/b13-9+.
What are the key properties of 3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(E)-5-(2-hydroxy-4-methylpentanoyl)oxy-6-(3-phenyloxiran-2-yl)hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid?
3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(E)-5-(2-hydroxy-4-methylpentanoyl)oxy-6-(3-phenyloxiran-2-yl)hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid has a molecular weight of 673.20 g/mol, XLogP of 4.25, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(E)-5-(2-hydroxy-4-methylpentanoyl)oxy-6-(3-phenyloxiran-2-yl)hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 88631721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).