methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(8S)-1,4-dioxaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C39H43N5O5 — CID 161265499

About methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(8S)-1,4-dioxaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(8S)-1,4-dioxaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 161265499) has the molecular formula C39H43N5O5 and a molecular weight of 661.80 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(8S)-1,4-dioxaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(8S)-1,4-dioxaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 161265499
• Molecular Formula: C39H43N5O5
• Molecular Weight: 661.80 g/mol
• Exact Mass: 661.33
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(8S)-1,4-dioxaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc3cc(-c4ccc(-c5cnc([C@H]6CCC7(C6)OCCO7)[nH]5)cc4)ccc3c2C1)C(C)C
• InChI: InChI=1S/C39H43N5O5/c1-23(2)35(43-38(46)47-3)37(45)44-16-4-5-34(44)32-20-30-29-12-10-26(19-27(29)11-13-31(30)41-32)24-6-8-25(9-7-24)33-22-40-36(42-33)28-14-15-39(21-28)48-17-18-49-39/h6-13,19,22-23,28,34-35H,4-5,14-18,20-21H2,1-3H3,(H,40,42)(H,43,46)/t28-,34-,35-/m0/s1
• InChIKey: VEWVQHKVOYCPJK-UZZXRHIMSA-N
• XLogP: 6.91
• TPSA: 118.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.80
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(8S)-1,4-dioxaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(8S)-1,4-dioxaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 161265499) is methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(8S)-1,4-dioxaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(8S)-1,4-dioxaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(8S)-1,4-dioxaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc3cc(-c4ccc(-c5cnc([C@H]6CCC7(C6)OCCO7)[nH]5)cc4)ccc3c2C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(8S)-1,4-dioxaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VEWVQHKVOYCPJK-UZZXRHIMSA-N. The full InChI is InChI=1S/C39H43N5O5/c1-23(2)35(43-38(46)47-3)37(45)44-16-4-5-34(44)32-20-30-29-12-10-26(19-27(29)11-13-31(30)41-32)24-6-8-25(9-7-24)33-22-40-36(42-33)28-14-15-39(21-28)48-17-18-49-39/h6-13,19,22-23,28,34-35H,4-5,14-18,20-21H2,1-3H3,(H,40,42)(H,43,46)/t28-,34-,35-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(8S)-1,4-dioxaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(8S)-1,4-dioxaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 661.80 g/mol, XLogP of 6.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(8S)-1,4-dioxaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 161265499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).