4-[[[2-[[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoic acid

C36H30N4O6S2 — CID 10327195

IUPAC4-[[[2-[[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoic acid
SMILESCn1c(SSc2c(C(=O)NCc3ccc(C(=O)O)cc3)c3ccccc3n2C)c(C(=O)NCc2ccc(C(=O)O)cc2)c2ccccc21
InChIInChI=1S/C36H30N4O6S2/c1-39-27-9-5-3-7-25(27)29(31(41)37-19-21-11-15-23(16-12-21)35(43)44)33(39)47-48-34-30(26-8-4-6-10-28(26)40(34)2)32(42)38-20-22-13-17-24(18-14-22)36(45)46/h3-18H,19-20H2,1-2H3,(H,37,41)(H,38,42)(H,43,44)(H,45,46)
InChIKeyDNHRXRSIPPWDII-UHFFFAOYSA-N
MW678.79 g/mol
LogP6.73
Rot. Bonds11

About 4-[[[2-[[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoic acid

4-[[[2-[[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 10327195) has the molecular formula C36H30N4O6S2 and a molecular weight of 678.79 g/mol. Its IUPAC name is 4-[[[2-[[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoic acid
PubChem CID10327195
Molecular FormulaC36H30N4O6S2
Molecular Weight678.79 g/mol
Exact Mass678.16
IUPAC Name4-[[[2-[[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoic acid
SMILESCn1c(SSc2c(C(=O)NCc3ccc(C(=O)O)cc3)c3ccccc3n2C)c(C(=O)NCc2ccc(C(=O)O)cc2)c2ccccc21
InChIInChI=1S/C36H30N4O6S2/c1-39-27-9-5-3-7-25(27)29(31(41)37-19-21-11-15-23(16-12-21)35(43)44)33(39)47-48-34-30(26-8-4-6-10-28(26)40(34)2)32(42)38-20-22-13-17-24(18-14-22)36(45)46/h3-18H,19-20H2,1-2H3,(H,37,41)(H,38,42)(H,43,44)(H,45,46)
InChIKeyDNHRXRSIPPWDII-UHFFFAOYSA-N
XLogP6.73
TPSA142.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 56.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoic acid (CID 10327195) is 4-[[[2-[[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoic acid is Cn1c(SSc2c(C(=O)NCc3ccc(C(=O)O)cc3)c3ccccc3n2C)c(C(=O)NCc2ccc(C(=O)O)cc2)c2ccccc21.
What is the InChIKey of 4-[[[2-[[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is DNHRXRSIPPWDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O6S2/c1-39-27-9-5-3-7-25(27)29(31(41)37-19-21-11-15-23(16-12-21)35(43)44)33(39)47-48-34-30(26-8-4-6-10-28(26)40(34)2)32(42)38-20-22-13-17-24(18-14-22)36(45)46/h3-18H,19-20H2,1-2H3,(H,37,41)(H,38,42)(H,43,44)(H,45,46).
What are the key properties of 4-[[[2-[[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoic acid?
4-[[[2-[[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 678.79 g/mol, XLogP of 6.73, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 10327195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).