methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C47H64N8O6 — CID 71487664

About methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 71487664) has the molecular formula C47H64N8O6 and a molecular weight of 837.08 g/mol. Its IUPAC name is methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 71487664
• Molecular Formula: C47H64N8O6
• Molecular Weight: 837.08 g/mol
• Exact Mass: 836.49
• IUPAC Name: methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C4CCCCC4)[nH]3)c3c2CC2(CCCC2)C3)[nH]1)C1CCCCC1
• InChI: InChI=1S/C47H64N8O6/c1-60-45(58)52-39(29-13-5-3-6-14-29)43(56)54-23-11-17-37(54)41-48-27-35(50-41)31-19-20-32(34-26-47(25-33(31)34)21-9-10-22-47)36-28-49-42(51-36)38-18-12-24-55(38)44(57)40(53-46(59)61-2)30-15-7-4-8-16-30/h19-20,27-30,37-40H,3-18,21-26H2,1-2H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t37-,38?,39-,40-/m0/s1
• InChIKey: VYXFSQUDDJBETJ-SXWICGLRSA-N
• XLogP: 8.06
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.08
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 71487664) is methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C4CCCCC4)[nH]3)c3c2CC2(CCCC2)C3)[nH]1)C1CCCCC1.

What is the InChIKey of methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is VYXFSQUDDJBETJ-SXWICGLRSA-N. The full InChI is InChI=1S/C47H64N8O6/c1-60-45(58)52-39(29-13-5-3-6-14-29)43(56)54-23-11-17-37(54)41-48-27-35(50-41)31-19-20-32(34-26-47(25-33(31)34)21-9-10-22-47)36-28-49-42(51-36)38-18-12-24-55(38)44(57)40(53-46(59)61-2)30-15-7-4-8-16-30/h19-20,27-30,37-40H,3-18,21-26H2,1-2H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t37-,38?,39-,40-/m0/s1.

What are the key properties of methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 837.08 g/mol, XLogP of 8.06, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 71487664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).