[(8S)-8-ethyl-6-[3-[(8S)-8-ethyl-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate

C38H47N6O8P — CID 118268063

About [(8S)-8-ethyl-6-[3-[(8S)-8-ethyl-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate

[(8S)-8-ethyl-6-[3-[(8S)-8-ethyl-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate (PubChem CID 118268063) has the molecular formula C38H47N6O8P and a molecular weight of 746.80 g/mol. Its IUPAC name is [(8S)-8-ethyl-6-[3-[(8S)-8-ethyl-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [(8S)-8-ethyl-6-[3-[(8S)-8-ethyl-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
• PubChem CID: 118268063
• Molecular Formula: C38H47N6O8P
• Molecular Weight: 746.80 g/mol
• Exact Mass: 746.32
• IUPAC Name: [(8S)-8-ethyl-6-[3-[(8S)-8-ethyl-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
• SMILES: CC[C@@H]1CN(C(=O)C23CC(C(=O)N4C[C@@H](CC)c5c4cc(OP(=O)(O)O)c4[nH]cc(C)c54)(C2)C3)c2cc(OC(=O)N(C)CCNC)c3[nH]cc(C)c3c21
• InChI: InChI=1S/C38H47N6O8P/c1-7-22-15-43(24-11-26(51-36(47)42(6)10-9-39-5)32-28(30(22)24)20(3)13-40-32)34(45)37-17-38(18-37,19-37)35(46)44-16-23(8-2)31-25(44)12-27(52-53(48,49)50)33-29(31)21(4)14-41-33/h11-14,22-23,39-41H,7-10,15-19H2,1-6H3,(H2,48,49,50)/t22-,23-,37?,38?/m1/s1
• InChIKey: YLXGWZJIIYPVID-QRKCIPPXSA-N
• XLogP: 5.94
• TPSA: 180.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.80
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S)-8-ethyl-6-[3-[(8S)-8-ethyl-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?

The IUPAC name of [(8S)-8-ethyl-6-[3-[(8S)-8-ethyl-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate (CID 118268063) is [(8S)-8-ethyl-6-[3-[(8S)-8-ethyl-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate.

What is the SMILES notation for [(8S)-8-ethyl-6-[3-[(8S)-8-ethyl-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?

The canonical SMILES for [(8S)-8-ethyl-6-[3-[(8S)-8-ethyl-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate is CC[C@@H]1CN(C(=O)C23CC(C(=O)N4C[C@@H](CC)c5c4cc(OP(=O)(O)O)c4[nH]cc(C)c54)(C2)C3)c2cc(OC(=O)N(C)CCNC)c3[nH]cc(C)c3c21.

What is the InChIKey of [(8S)-8-ethyl-6-[3-[(8S)-8-ethyl-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?

The InChIKey is YLXGWZJIIYPVID-QRKCIPPXSA-N. The full InChI is InChI=1S/C38H47N6O8P/c1-7-22-15-43(24-11-26(51-36(47)42(6)10-9-39-5)32-28(30(22)24)20(3)13-40-32)34(45)37-17-38(18-37,19-37)35(46)44-16-23(8-2)31-25(44)12-27(52-53(48,49)50)33-29(31)21(4)14-41-33/h11-14,22-23,39-41H,7-10,15-19H2,1-6H3,(H2,48,49,50)/t22-,23-,37?,38?/m1/s1.

What are the key properties of [(8S)-8-ethyl-6-[3-[(8S)-8-ethyl-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?

[(8S)-8-ethyl-6-[3-[(8S)-8-ethyl-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate has a molecular weight of 746.80 g/mol, XLogP of 5.94, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S)-8-ethyl-6-[3-[(8S)-8-ethyl-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 118268063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).