(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

C38H50ClN4O7- — CID 164901671

IUPAC(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
SMILESCOc1ccc(C[C@@H](NC(=O)/C=C/CC[C@H](C)C2O[C@@H]2c2ccccc2)C(=O)NCC(C)(C)C(=O)N[C@@H](/C=C/C(C)N(C)C)C(=O)[O-])cc1Cl
InChIInChI=1S/C38H51ClN4O7/c1-24(33-34(50-33)27-14-9-8-10-15-27)13-11-12-16-32(44)41-30(22-26-18-20-31(49-7)28(39)21-26)35(45)40-23-38(3,4)37(48)42-29(36(46)47)19-17-25(2)43(5)6/h8-10,12,14-21,24-25,29-30,33-34H,11,13,22-23H2,1-7H3,(H,40,45)(H,41,44)(H,42,48)(H,46,47)/p-1/b16-12+,19-17+/t24-,25?,29-,30+,33?,34+/m0/s1
InChIKeySOOXDLLOVORTBI-SDIUUSTHSA-M
MW710.29 g/mol
LogP3.37
Rot. Bonds19

About (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

(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 (PubChem CID 164901671) has the molecular formula C38H50ClN4O7- and a molecular weight of 710.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164901671
Molecular FormulaC38H50ClN4O7-
Molecular Weight710.29 g/mol
Exact Mass709.34
IUPAC Name(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
SMILESCOc1ccc(C[C@@H](NC(=O)/C=C/CC[C@H](C)C2O[C@@H]2c2ccccc2)C(=O)NCC(C)(C)C(=O)N[C@@H](/C=C/C(C)N(C)C)C(=O)[O-])cc1Cl
InChIInChI=1S/C38H51ClN4O7/c1-24(33-34(50-33)27-14-9-8-10-15-27)13-11-12-16-32(44)41-30(22-26-18-20-31(49-7)28(39)21-26)35(45)40-23-38(3,4)37(48)42-29(36(46)47)19-17-25(2)43(5)6/h8-10,12,14-21,24-25,29-30,33-34H,11,13,22-23H2,1-7H3,(H,40,45)(H,41,44)(H,42,48)(H,46,47)/p-1/b16-12+,19-17+/t24-,25?,29-,30+,33?,34+/m0/s1
InChIKeySOOXDLLOVORTBI-SDIUUSTHSA-M
XLogP3.37
TPSA152.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.29
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
[(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
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
(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
[(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)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680
(2S)-2-[3-[[(2R)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid
CID 70660583
[(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
methyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate
CID 164901677
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 43870877
(2R)-N-[(2S)-1-[(3-chloro-4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenyl-2-(propan-2-ylamino)butanamide
CID 165160079

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C[C@@H](NC(=O)/C=C/CC[C@H](C)C2O[C@@H]2c2ccccc2)C(=O)NCC(C)(C)C(=O)N[C@@H](/C=C/C(C)N(C)C)C(=O)[O-])cc1Cl.
What is the InChIKey of (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?
The InChIKey is SOOXDLLOVORTBI-SDIUUSTHSA-M. The full InChI is InChI=1S/C38H51ClN4O7/c1-24(33-34(50-33)27-14-9-8-10-15-27)13-11-12-16-32(44)41-30(22-26-18-20-31(49-7)28(39)21-26)35(45)40-23-38(3,4)37(48)42-29(36(46)47)19-17-25(2)43(5)6/h8-10,12,14-21,24-25,29-30,33-34H,11,13,22-23H2,1-7H3,(H,40,45)(H,41,44)(H,42,48)(H,46,47)/p-1/b16-12+,19-17+/t24-,25?,29-,30+,33?,34+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 710.29 g/mol, XLogP of 3.37, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164901671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).