[3-[5-[(1S)-1-(chloromethyl)-5-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate

C42H43ClN4O9S — CID 138457939

About [3-[5-[(1S)-1-(chloromethyl)-5-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate

[3-[5-[(1S)-1-(chloromethyl)-5-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate (PubChem CID 138457939) has the molecular formula C42H43ClN4O9S and a molecular weight of 815.34 g/mol. Its IUPAC name is [3-[5-[(1S)-1-(chloromethyl)-5-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [3-[5-[(1S)-1-(chloromethyl)-5-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
• PubChem CID: 138457939
• Molecular Formula: C42H43ClN4O9S
• Molecular Weight: 815.34 g/mol
• Exact Mass: 814.24
• IUPAC Name: [3-[5-[(1S)-1-(chloromethyl)-5-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
• SMILES: CNCCN(C)C(=O)Oc1cc2c(c3ccccc13)CCN2C(=O)c1ccc(C(=O)N2C[C@@H](CCl)c3c2cc(O[C@H]2CC(O)[C@@H](O)[C@@H](CO)O2)c2ccccc32)s1
• InChI: InChI=1S/C42H43ClN4O9S/c1-44-14-16-45(2)42(53)56-33-17-29-25(24-7-3-4-8-26(24)33)13-15-46(29)40(51)35-11-12-36(57-35)41(52)47-21-23(20-43)38-28-10-6-5-9-27(28)32(18-30(38)47)54-37-19-31(49)39(50)34(22-48)55-37/h3-12,17-18,23,31,34,37,39,44,48-50H,13-16,19-22H2,1-2H3/t23-,31?,34-,37-,39-/m1/s1
• InChIKey: NENJEJHPOPRZBH-VKWLDPLYSA-N
• XLogP: 5.10
• TPSA: 161.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.34
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[(1S)-1-(chloromethyl)-5-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?

The IUPAC name of [3-[5-[(1S)-1-(chloromethyl)-5-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate (CID 138457939) is [3-[5-[(1S)-1-(chloromethyl)-5-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate.

What is the SMILES notation for [3-[5-[(1S)-1-(chloromethyl)-5-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?

The canonical SMILES for [3-[5-[(1S)-1-(chloromethyl)-5-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate is CNCCN(C)C(=O)Oc1cc2c(c3ccccc13)CCN2C(=O)c1ccc(C(=O)N2C[C@@H](CCl)c3c2cc(O[C@H]2CC(O)[C@@H](O)[C@@H](CO)O2)c2ccccc32)s1.

What is the InChIKey of [3-[5-[(1S)-1-(chloromethyl)-5-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?

The InChIKey is NENJEJHPOPRZBH-VKWLDPLYSA-N. The full InChI is InChI=1S/C42H43ClN4O9S/c1-44-14-16-45(2)42(53)56-33-17-29-25(24-7-3-4-8-26(24)33)13-15-46(29)40(51)35-11-12-36(57-35)41(52)47-21-23(20-43)38-28-10-6-5-9-27(28)32(18-30(38)47)54-37-19-31(49)39(50)34(22-48)55-37/h3-12,17-18,23,31,34,37,39,44,48-50H,13-16,19-22H2,1-2H3/t23-,31?,34-,37-,39-/m1/s1.

What are the key properties of [3-[5-[(1S)-1-(chloromethyl)-5-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?

[3-[5-[(1S)-1-(chloromethyl)-5-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate has a molecular weight of 815.34 g/mol, XLogP of 5.10, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[(1S)-1-(chloromethyl)-5-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 138457939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).