4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(5R)-17-methoxy-14-oxo-2,13-diazatetracyclo[13.4.0.03,5.07,12]nonadeca-1(19),2,7,9,11,15,17-heptaen-18-yl]oxymethyl]-N-methylanilino]butanoic acid

C48H47N5O8 — CID 134425952

About 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(5R)-17-methoxy-14-oxo-2,13-diazatetracyclo[13.4.0.03,5.07,12]nonadeca-1(19),2,7,9,11,15,17-heptaen-18-yl]oxymethyl]-N-methylanilino]butanoic acid

4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(5R)-17-methoxy-14-oxo-2,13-diazatetracyclo[13.4.0.03,5.07,12]nonadeca-1(19),2,7,9,11,15,17-heptaen-18-yl]oxymethyl]-N-methylanilino]butanoic acid (PubChem CID 134425952) has the molecular formula C48H47N5O8 and a molecular weight of 821.93 g/mol. Its IUPAC name is 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(5R)-17-methoxy-14-oxo-2,13-diazatetracyclo[13.4.0.03,5.07,12]nonadeca-1(19),2,7,9,11,15,17-heptaen-18-yl]oxymethyl]-N-methylanilino]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(5R)-17-methoxy-14-oxo-2,13-diazatetracyclo[13.4.0.03,5.07,12]nonadeca-1(19),2,7,9,11,15,17-heptaen-18-yl]oxymethyl]-N-methylanilino]butanoic acid
• PubChem CID: 134425952
• Molecular Formula: C48H47N5O8
• Molecular Weight: 821.93 g/mol
• Exact Mass: 821.34
• IUPAC Name: 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(5R)-17-methoxy-14-oxo-2,13-diazatetracyclo[13.4.0.03,5.07,12]nonadeca-1(19),2,7,9,11,15,17-heptaen-18-yl]oxymethyl]-N-methylanilino]butanoic acid
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc(N(C)CCCC(=O)O)c1)/N=C1/C[C@H]1Cc1ccccc1NC2=O
• InChI: InChI=1S/C48H47N5O8/c1-52(14-8-13-46(54)55)33-16-28(26-60-44-23-39-36(22-43(44)59-3)48(57)53-34(25-49-39)19-31-10-5-7-12-41(31)53)15-29(17-33)27-61-45-24-40-35(21-42(45)58-2)47(56)51-37-11-6-4-9-30(37)18-32-20-38(32)50-40/h4-7,9-12,15-17,21-24,32,34,49H,8,13-14,18-20,25-27H2,1-3H3,(H,51,56)(H,54,55)/b50-38-/t32-,34+/m1/s1
• InChIKey: NCIDYLOCGZNLMF-AVCJZNIFSA-N
• XLogP: 8.06
• TPSA: 151.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.93
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(5R)-17-methoxy-14-oxo-2,13-diazatetracyclo[13.4.0.03,5.07,12]nonadeca-1(19),2,7,9,11,15,17-heptaen-18-yl]oxymethyl]-N-methylanilino]butanoic acid?

The IUPAC name of 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(5R)-17-methoxy-14-oxo-2,13-diazatetracyclo[13.4.0.03,5.07,12]nonadeca-1(19),2,7,9,11,15,17-heptaen-18-yl]oxymethyl]-N-methylanilino]butanoic acid (CID 134425952) is 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(5R)-17-methoxy-14-oxo-2,13-diazatetracyclo[13.4.0.03,5.07,12]nonadeca-1(19),2,7,9,11,15,17-heptaen-18-yl]oxymethyl]-N-methylanilino]butanoic acid.

What is the SMILES notation for 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(5R)-17-methoxy-14-oxo-2,13-diazatetracyclo[13.4.0.03,5.07,12]nonadeca-1(19),2,7,9,11,15,17-heptaen-18-yl]oxymethyl]-N-methylanilino]butanoic acid?

The canonical SMILES for 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(5R)-17-methoxy-14-oxo-2,13-diazatetracyclo[13.4.0.03,5.07,12]nonadeca-1(19),2,7,9,11,15,17-heptaen-18-yl]oxymethyl]-N-methylanilino]butanoic acid is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc(N(C)CCCC(=O)O)c1)/N=C1/C[C@H]1Cc1ccccc1NC2=O.

What is the InChIKey of 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(5R)-17-methoxy-14-oxo-2,13-diazatetracyclo[13.4.0.03,5.07,12]nonadeca-1(19),2,7,9,11,15,17-heptaen-18-yl]oxymethyl]-N-methylanilino]butanoic acid?

The InChIKey is NCIDYLOCGZNLMF-AVCJZNIFSA-N. The full InChI is InChI=1S/C48H47N5O8/c1-52(14-8-13-46(54)55)33-16-28(26-60-44-23-39-36(22-43(44)59-3)48(57)53-34(25-49-39)19-31-10-5-7-12-41(31)53)15-29(17-33)27-61-45-24-40-35(21-42(45)58-2)47(56)51-37-11-6-4-9-30(37)18-32-20-38(32)50-40/h4-7,9-12,15-17,21-24,32,34,49H,8,13-14,18-20,25-27H2,1-3H3,(H,51,56)(H,54,55)/b50-38-/t32-,34+/m1/s1.

What are the key properties of 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(5R)-17-methoxy-14-oxo-2,13-diazatetracyclo[13.4.0.03,5.07,12]nonadeca-1(19),2,7,9,11,15,17-heptaen-18-yl]oxymethyl]-N-methylanilino]butanoic acid?

4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(5R)-17-methoxy-14-oxo-2,13-diazatetracyclo[13.4.0.03,5.07,12]nonadeca-1(19),2,7,9,11,15,17-heptaen-18-yl]oxymethyl]-N-methylanilino]butanoic acid has a molecular weight of 821.93 g/mol, XLogP of 8.06, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(5R)-17-methoxy-14-oxo-2,13-diazatetracyclo[13.4.0.03,5.07,12]nonadeca-1(19),2,7,9,11,15,17-heptaen-18-yl]oxymethyl]-N-methylanilino]butanoic acid is sourced from PubChem (CID 134425952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).