N-[2-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-(2-ethylbutylideneamino)hexanediamide;ethane

C61H71N9O10 — CID 145028424

About N-[2-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-(2-ethylbutylideneamino)hexanediamide;ethane

N-[2-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-(2-ethylbutylideneamino)hexanediamide;ethane (PubChem CID 145028424) has the molecular formula C61H71N9O10 and a molecular weight of 1090.29 g/mol. Its IUPAC name is N-[2-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-(2-ethylbutylideneamino)hexanediamide;ethane.

Molecular Properties

• Compound Name: N-[2-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-(2-ethylbutylideneamino)hexanediamide;ethane
• PubChem CID: 145028424
• Molecular Formula: C61H71N9O10
• Molecular Weight: 1090.29 g/mol
• Exact Mass: 1089.53
• IUPAC Name: N-[2-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-(2-ethylbutylideneamino)hexanediamide;ethane
• SMILES: CC.CCC(C=NNC(=O)CCCCC(=O)NCC(=O)NC(C)C(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2CN3)c1)CC
• InChI: InChI=1S/C59H65N9O10.C2H6/c1-6-36(7-2)29-63-66-55(70)19-13-12-18-54(69)62-32-56(71)64-35(3)57(72)65-41-21-37(33-77-52-27-46-44(25-50(52)75-4)58(73)67-42(30-60-46)23-39-14-8-10-16-48(39)67)20-38(22-41)34-78-53-28-47-45(26-51(53)76-5)59(74)68-43(31-61-47)24-40-15-9-11-17-49(40)68;1-2/h8-11,14-17,20-22,25-30,35-36,42-43,61H,6-7,12-13,18-19,23-24,31-34H2,1-5H3,(H,62,69)(H,64,71)(H,65,72)(H,66,70);1-2H3/t35?,42-,43?;/m0./s1
• InChIKey: KTIHQHVALRSXRG-AUFQJFOWSA-N
• XLogP: 8.83
• TPSA: 230.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.29
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-(2-ethylbutylideneamino)hexanediamide;ethane?

The IUPAC name of N-[2-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-(2-ethylbutylideneamino)hexanediamide;ethane (CID 145028424) is N-[2-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-(2-ethylbutylideneamino)hexanediamide;ethane.

What is the SMILES notation for N-[2-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-(2-ethylbutylideneamino)hexanediamide;ethane?

The canonical SMILES for N-[2-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-(2-ethylbutylideneamino)hexanediamide;ethane is CC.CCC(C=NNC(=O)CCCCC(=O)NCC(=O)NC(C)C(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2CN3)c1)CC.

What is the InChIKey of N-[2-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-(2-ethylbutylideneamino)hexanediamide;ethane?

The InChIKey is KTIHQHVALRSXRG-AUFQJFOWSA-N. The full InChI is InChI=1S/C59H65N9O10.C2H6/c1-6-36(7-2)29-63-66-55(70)19-13-12-18-54(69)62-32-56(71)64-35(3)57(72)65-41-21-37(33-77-52-27-46-44(25-50(52)75-4)58(73)67-42(30-60-46)23-39-14-8-10-16-48(39)67)20-38(22-41)34-78-53-28-47-45(26-51(53)76-5)59(74)68-43(31-61-47)24-40-15-9-11-17-49(40)68;1-2/h8-11,14-17,20-22,25-30,35-36,42-43,61H,6-7,12-13,18-19,23-24,31-34H2,1-5H3,(H,62,69)(H,64,71)(H,65,72)(H,66,70);1-2H3/t35?,42-,43?;/m0./s1.

What are the key properties of N-[2-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-(2-ethylbutylideneamino)hexanediamide;ethane?

N-[2-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-(2-ethylbutylideneamino)hexanediamide;ethane has a molecular weight of 1090.29 g/mol, XLogP of 8.83, 22 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-(2-ethylbutylideneamino)hexanediamide;ethane is sourced from PubChem (CID 145028424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).