methyl 4-[[2-[[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate

C57H56N8O11 — CID 157346896

About methyl 4-[[2-[[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate

methyl 4-[[2-[[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 157346896) has the molecular formula C57H56N8O11 and a molecular weight of 1029.12 g/mol. Its IUPAC name is methyl 4-[[2-[[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[2-[[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate
• PubChem CID: 157346896
• Molecular Formula: C57H56N8O11
• Molecular Weight: 1029.12 g/mol
• Exact Mass: 1028.41
• IUPAC Name: methyl 4-[[2-[[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(C(=O)NCC(=O)NCC(=O)NCC(=O)Nc2cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)c2)CC1
• InChI: InChI=1S/C57H56N8O11/c1-32-16-42-44(58-25-40-20-37-8-4-6-10-46(37)64(40)55(42)70)23-48(32)75-30-33-17-34(31-76-50-24-45-43(22-49(50)73-2)56(71)65-41(26-59-45)21-38-9-5-7-11-47(38)65)19-39(18-33)63-53(68)29-61-51(66)27-60-52(67)28-62-54(69)35-12-14-36(15-13-35)57(72)74-3/h4-11,16-19,22-26,35-36,40-41H,12-15,20-21,27-31H2,1-3H3,(H,60,67)(H,61,66)(H,62,69)(H,63,68)/t35?,36?,40-,41-/m0/s1
• InChIKey: PYMIUHRHPSZDME-ZJLWDNBISA-N
• XLogP: 6.00
• TPSA: 235.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.12
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[[2-[[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate (CID 157346896) is methyl 4-[[2-[[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[[2-[[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[[2-[[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)NCC(=O)NCC(=O)NCC(=O)Nc2cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)c2)CC1.

What is the InChIKey of methyl 4-[[2-[[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate?

The InChIKey is PYMIUHRHPSZDME-ZJLWDNBISA-N. The full InChI is InChI=1S/C57H56N8O11/c1-32-16-42-44(58-25-40-20-37-8-4-6-10-46(37)64(40)55(42)70)23-48(32)75-30-33-17-34(31-76-50-24-45-43(22-49(50)73-2)56(71)65-41(26-59-45)21-38-9-5-7-11-47(38)65)19-39(18-33)63-53(68)29-61-51(66)27-60-52(67)28-62-54(69)35-12-14-36(15-13-35)57(72)74-3/h4-11,16-19,22-26,35-36,40-41H,12-15,20-21,27-31H2,1-3H3,(H,60,67)(H,61,66)(H,62,69)(H,63,68)/t35?,36?,40-,41-/m0/s1.

What are the key properties of methyl 4-[[2-[[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate?

methyl 4-[[2-[[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 1029.12 g/mol, XLogP of 6.00, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 157346896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).