(2S)-2-[[4-[(E)-[4-[3-[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid

C38H40ClN3O8 — CID 146301213

IUPAC(2S)-2-[[4-[(E)-[4-[3-[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
SMILESCOc1cc(/C=C2\CCc3c2cccc3-c2cccc(-c3cc(C)c(CN[C@@H](CO)C(=O)O)c(OC)n3)c2Cl)ccc1CN[C@@H](CO)C(=O)O
InChIInChI=1S/C38H40ClN3O8/c1-21-14-31(42-36(50-3)30(21)18-41-33(20-44)38(47)48)29-9-5-8-28(35(29)39)26-7-4-6-25-23(12-13-27(25)26)15-22-10-11-24(34(16-22)49-2)17-40-32(19-43)37(45)46/h4-11,14-16,32-33,40-41,43-44H,12-13,17-20H2,1-3H3,(H,45,46)(H,47,48)/b23-15+/t32-,33-/m0/s1
InChIKeyQUSIGTRMOOKKPU-OEQJQUKVSA-N
MW702.20 g/mol
LogP4.95
Rot. Bonds15

About (2S)-2-[[4-[(E)-[4-[3-[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[4-[(E)-[4-[3-[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 146301213) has the molecular formula C38H40ClN3O8 and a molecular weight of 702.20 g/mol. Its IUPAC name is (2S)-2-[[4-[(E)-[4-[3-[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(E)-[4-[3-[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID146301213
Molecular FormulaC38H40ClN3O8
Molecular Weight702.20 g/mol
Exact Mass701.25
IUPAC Name(2S)-2-[[4-[(E)-[4-[3-[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
SMILESCOc1cc(/C=C2\CCc3c2cccc3-c2cccc(-c3cc(C)c(CN[C@@H](CO)C(=O)O)c(OC)n3)c2Cl)ccc1CN[C@@H](CO)C(=O)O
InChIInChI=1S/C38H40ClN3O8/c1-21-14-31(42-36(50-3)30(21)18-41-33(20-44)38(47)48)29-9-5-8-28(35(29)39)26-7-4-6-25-23(12-13-27(25)26)15-22-10-11-24(34(16-22)49-2)17-40-32(19-43)37(45)46/h4-11,14-16,32-33,40-41,43-44H,12-13,17-20H2,1-3H3,(H,45,46)(H,47,48)/b23-15+/t32-,33-/m0/s1
InChIKeyQUSIGTRMOOKKPU-OEQJQUKVSA-N
XLogP4.95
TPSA170.47 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.20
LogP ≤ 54.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[(E)-[4-[3-[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(E)-[4-[3-[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[4-[(E)-[4-[3-[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid (CID 146301213) is (2S)-2-[[4-[(E)-[4-[3-[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(E)-[4-[3-[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[4-[(E)-[4-[3-[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid is COc1cc(/C=C2\CCc3c2cccc3-c2cccc(-c3cc(C)c(CN[C@@H](CO)C(=O)O)c(OC)n3)c2Cl)ccc1CN[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[(E)-[4-[3-[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is QUSIGTRMOOKKPU-OEQJQUKVSA-N. The full InChI is InChI=1S/C38H40ClN3O8/c1-21-14-31(42-36(50-3)30(21)18-41-33(20-44)38(47)48)29-9-5-8-28(35(29)39)26-7-4-6-25-23(12-13-27(25)26)15-22-10-11-24(34(16-22)49-2)17-40-32(19-43)37(45)46/h4-11,14-16,32-33,40-41,43-44H,12-13,17-20H2,1-3H3,(H,45,46)(H,47,48)/b23-15+/t32-,33-/m0/s1.
What are the key properties of (2S)-2-[[4-[(E)-[4-[3-[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid?
(2S)-2-[[4-[(E)-[4-[3-[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 702.20 g/mol, XLogP of 4.95, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(E)-[4-[3-[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 146301213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).