methyl 4-[[[2-[[3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoate

C38H34N4O6S2 — CID 10349829

IUPACmethyl 4-[[[2-[[3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2c(SSc3c(C(=O)NCc4ccc(C(=O)OC)cc4)c4ccccc4n3C)n(C)c3ccccc23)cc1
InChIInChI=1S/C38H34N4O6S2/c1-41-29-11-7-5-9-27(29)31(33(43)39-21-23-13-17-25(18-14-23)37(45)47-3)35(41)49-50-36-32(28-10-6-8-12-30(28)42(36)2)34(44)40-22-24-15-19-26(20-16-24)38(46)48-4/h5-20H,21-22H2,1-4H3,(H,39,43)(H,40,44)
InChIKeyJZYBVZISBBJZHT-UHFFFAOYSA-N
MW706.85 g/mol
LogP6.90
Rot. Bonds11

About methyl 4-[[[2-[[3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoate

methyl 4-[[[2-[[3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoate (PubChem CID 10349829) has the molecular formula C38H34N4O6S2 and a molecular weight of 706.85 g/mol. Its IUPAC name is methyl 4-[[[2-[[3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[[3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoate
PubChem CID10349829
Molecular FormulaC38H34N4O6S2
Molecular Weight706.85 g/mol
Exact Mass706.19
IUPAC Namemethyl 4-[[[2-[[3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2c(SSc3c(C(=O)NCc4ccc(C(=O)OC)cc4)c4ccccc4n3C)n(C)c3ccccc23)cc1
InChIInChI=1S/C38H34N4O6S2/c1-41-29-11-7-5-9-27(29)31(33(43)39-21-23-13-17-25(18-14-23)37(45)47-3)35(41)49-50-36-32(28-10-6-8-12-30(28)42(36)2)34(44)40-22-24-15-19-26(20-16-24)38(46)48-4/h5-20H,21-22H2,1-4H3,(H,39,43)(H,40,44)
InChIKeyJZYBVZISBBJZHT-UHFFFAOYSA-N
XLogP6.90
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.85
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[[3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[[3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoate (CID 10349829) is methyl 4-[[[2-[[3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[[3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[[3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2c(SSc3c(C(=O)NCc4ccc(C(=O)OC)cc4)c4ccccc4n3C)n(C)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[[[2-[[3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoate?
The InChIKey is JZYBVZISBBJZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O6S2/c1-41-29-11-7-5-9-27(29)31(33(43)39-21-23-13-17-25(18-14-23)37(45)47-3)35(41)49-50-36-32(28-10-6-8-12-30(28)42(36)2)34(44)40-22-24-15-19-26(20-16-24)38(46)48-4/h5-20H,21-22H2,1-4H3,(H,39,43)(H,40,44).
What are the key properties of methyl 4-[[[2-[[3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoate?
methyl 4-[[[2-[[3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoate has a molecular weight of 706.85 g/mol, XLogP of 6.90, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[[3-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 10349829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).