methyl 5-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)indol-1-yl]pentanoate

C40H41N3O7 — CID 23759711

IUPACmethyl 5-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)indol-1-yl]pentanoate
SMILESCOC(=O)CCCCN1C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc2ccccc2)c2cc(N3C(=O)c4cccc5cccc3c45)ccc21
InChIInChI=1S/C40H41N3O7/c1-27(11-8-18-35(45)41(23-24-44)26-28-12-4-3-5-13-28)40(49)32-25-30(20-21-33(32)42(39(40)48)22-7-6-19-36(46)50-2)43-34-17-10-15-29-14-9-16-31(37(29)34)38(43)47/h3-5,8-17,20-21,25,27,44,49H,6-7,18-19,22-24,26H2,1-2H3/b11-8+/t27-,40+/m0/s1
InChIKeyOWUITMOBIHJHIR-UURWDMRHSA-N
MW675.78 g/mol
LogP5.61
Rot. Bonds14

About methyl 5-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)indol-1-yl]pentanoate

methyl 5-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)indol-1-yl]pentanoate (PubChem CID 23759711) has the molecular formula C40H41N3O7 and a molecular weight of 675.78 g/mol. Its IUPAC name is methyl 5-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)indol-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)indol-1-yl]pentanoate
PubChem CID23759711
Molecular FormulaC40H41N3O7
Molecular Weight675.78 g/mol
Exact Mass675.29
IUPAC Namemethyl 5-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)indol-1-yl]pentanoate
SMILESCOC(=O)CCCCN1C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc2ccccc2)c2cc(N3C(=O)c4cccc5cccc3c45)ccc21
InChIInChI=1S/C40H41N3O7/c1-27(11-8-18-35(45)41(23-24-44)26-28-12-4-3-5-13-28)40(49)32-25-30(20-21-33(32)42(39(40)48)22-7-6-19-36(46)50-2)43-34-17-10-15-29-14-9-16-31(37(29)34)38(43)47/h3-5,8-17,20-21,25,27,44,49H,6-7,18-19,22-24,26H2,1-2H3/b11-8+/t27-,40+/m0/s1
InChIKeyOWUITMOBIHJHIR-UURWDMRHSA-N
XLogP5.61
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.78
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)indol-1-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)indol-1-yl]pentanoate?
The IUPAC name of methyl 5-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)indol-1-yl]pentanoate (CID 23759711) is methyl 5-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)indol-1-yl]pentanoate.
What is the SMILES notation for methyl 5-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)indol-1-yl]pentanoate?
The canonical SMILES for methyl 5-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)indol-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc2ccccc2)c2cc(N3C(=O)c4cccc5cccc3c45)ccc21.
What is the InChIKey of methyl 5-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)indol-1-yl]pentanoate?
The InChIKey is OWUITMOBIHJHIR-UURWDMRHSA-N. The full InChI is InChI=1S/C40H41N3O7/c1-27(11-8-18-35(45)41(23-24-44)26-28-12-4-3-5-13-28)40(49)32-25-30(20-21-33(32)42(39(40)48)22-7-6-19-36(46)50-2)43-34-17-10-15-29-14-9-16-31(37(29)34)38(43)47/h3-5,8-17,20-21,25,27,44,49H,6-7,18-19,22-24,26H2,1-2H3/b11-8+/t27-,40+/m0/s1.
What are the key properties of methyl 5-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)indol-1-yl]pentanoate?
methyl 5-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)indol-1-yl]pentanoate has a molecular weight of 675.78 g/mol, XLogP of 5.61, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)indol-1-yl]pentanoate is sourced from PubChem (CID 23759711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).