4-[[5-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxobutane-2-sulfonic acid

C58H63N7O13S3 — CID 135259411

About 4-[[5-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxobutane-2-sulfonic acid

4-[[5-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxobutane-2-sulfonic acid (PubChem CID 135259411) has the molecular formula C58H63N7O13S3 and a molecular weight of 1162.38 g/mol. Its IUPAC name is 4-[[5-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxobutane-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-[[5-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxobutane-2-sulfonic acid
• PubChem CID: 135259411
• Molecular Formula: C58H63N7O13S3
• Molecular Weight: 1162.38 g/mol
• Exact Mass: 1161.36
• IUPAC Name: 4-[[5-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxobutane-2-sulfonic acid
• SMILES: COc1cc(C(=O)N2c3ccccc3C[C@H]2C)c(N)cc1OCc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)cc(NC(=O)CCC(C)(C)SSCCC(C(=O)NCCN2C(=O)C=CC2=O)S(=O)(=O)O)c1
• InChI: InChI=1S/C58H63N7O13S3/c1-34-22-37-10-6-8-12-45(37)64(34)56(70)41-27-47(75-4)49(29-43(41)59)77-32-35-23-36(33-78-50-30-44-42(28-48(50)76-5)57(71)65-40(31-61-44)26-38-11-7-9-13-46(38)65)25-39(24-35)62-52(66)16-18-58(2,3)80-79-21-17-51(81(72,73)74)55(69)60-19-20-63-53(67)14-15-54(63)68/h6-15,23-25,27-30,34,40,51,61H,16-22,26,31-33,59H2,1-5H3,(H,60,69)(H,62,66)(H,72,73,74)/t34-,40+,51?/m1/s1
• InChIKey: HDCYVWIKDJLGRC-XNNASHAVSA-N
• XLogP: 7.60
• TPSA: 265.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.38
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxobutane-2-sulfonic acid?

The IUPAC name of 4-[[5-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxobutane-2-sulfonic acid (CID 135259411) is 4-[[5-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxobutane-2-sulfonic acid.

What is the SMILES notation for 4-[[5-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxobutane-2-sulfonic acid?

The canonical SMILES for 4-[[5-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxobutane-2-sulfonic acid is COc1cc(C(=O)N2c3ccccc3C[C@H]2C)c(N)cc1OCc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)cc(NC(=O)CCC(C)(C)SSCCC(C(=O)NCCN2C(=O)C=CC2=O)S(=O)(=O)O)c1.

What is the InChIKey of 4-[[5-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxobutane-2-sulfonic acid?

The InChIKey is HDCYVWIKDJLGRC-XNNASHAVSA-N. The full InChI is InChI=1S/C58H63N7O13S3/c1-34-22-37-10-6-8-12-45(37)64(34)56(70)41-27-47(75-4)49(29-43(41)59)77-32-35-23-36(33-78-50-30-44-42(28-48(50)76-5)57(71)65-40(31-61-44)26-38-11-7-9-13-46(38)65)25-39(24-35)62-52(66)16-18-58(2,3)80-79-21-17-51(81(72,73)74)55(69)60-19-20-63-53(67)14-15-54(63)68/h6-15,23-25,27-30,34,40,51,61H,16-22,26,31-33,59H2,1-5H3,(H,60,69)(H,62,66)(H,72,73,74)/t34-,40+,51?/m1/s1.

What are the key properties of 4-[[5-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxobutane-2-sulfonic acid?

4-[[5-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxobutane-2-sulfonic acid has a molecular weight of 1162.38 g/mol, XLogP of 7.60, 23 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxobutane-2-sulfonic acid is sourced from PubChem (CID 135259411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).