tert-butyl (1R,12S)-4-[2-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate

C40H36N6O7 — CID 10747384

About tert-butyl (1R,12S)-4-[2-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate

tert-butyl (1R,12S)-4-[2-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate (PubChem CID 10747384) has the molecular formula C40H36N6O7 and a molecular weight of 712.76 g/mol. Its IUPAC name is tert-butyl (1R,12S)-4-[2-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,12S)-4-[2-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
• PubChem CID: 10747384
• Molecular Formula: C40H36N6O7
• Molecular Weight: 712.76 g/mol
• Exact Mass: 712.26
• IUPAC Name: tert-butyl (1R,12S)-4-[2-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
• SMILES: COC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2c4c(ccc2[nH]1)N(C(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)OC(C)(C)C)C[C@H]5C[C@]125)CC4)CC3
• InChI: InChI=1S/C40H36N6O7/c1-39(2,3)53-38(51)46-18-19-17-40(19)24-15-28(43-34(24)32(47)16-33(40)46)36(49)45-12-9-20-22-13-27(41-25(22)5-7-30(20)45)35(48)44-11-10-21-23-14-29(37(50)52-4)42-26(23)6-8-31(21)44/h5-8,13-16,19,41-43H,9-12,17-18H2,1-4H3/t19-,40-/m1/s1
• InChIKey: ULNSYJHBPLQCMR-KXBQQOHZSA-N
• XLogP: 5.76
• TPSA: 160.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.76
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,12S)-4-[2-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate?

The IUPAC name of tert-butyl (1R,12S)-4-[2-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate (CID 10747384) is tert-butyl (1R,12S)-4-[2-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate.

What is the SMILES notation for tert-butyl (1R,12S)-4-[2-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate?

The canonical SMILES for tert-butyl (1R,12S)-4-[2-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate is COC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2c4c(ccc2[nH]1)N(C(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)OC(C)(C)C)C[C@H]5C[C@]125)CC4)CC3.

What is the InChIKey of tert-butyl (1R,12S)-4-[2-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate?

The InChIKey is ULNSYJHBPLQCMR-KXBQQOHZSA-N. The full InChI is InChI=1S/C40H36N6O7/c1-39(2,3)53-38(51)46-18-19-17-40(19)24-15-28(43-34(24)32(47)16-33(40)46)36(49)45-12-9-20-22-13-27(41-25(22)5-7-30(20)45)35(48)44-11-10-21-23-14-29(37(50)52-4)42-26(23)6-8-31(21)44/h5-8,13-16,19,41-43H,9-12,17-18H2,1-4H3/t19-,40-/m1/s1.

What are the key properties of tert-butyl (1R,12S)-4-[2-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate?

tert-butyl (1R,12S)-4-[2-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate has a molecular weight of 712.76 g/mol, XLogP of 5.76, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,12S)-4-[2-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate is sourced from PubChem (CID 10747384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).