methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[[(4R,7R,8S)-13-[2-[(2S,3aS,7aS)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-7-methyl-8-tricyclo[9.2.2.04,7]pentadeca-1(13),5,11,14-tetraenyl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C62H80N8O6 — CID 163483247

About methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[[(4R,7R,8S)-13-[2-[(2S,3aS,7aS)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-7-methyl-8-tricyclo[9.2.2.04,7]pentadeca-1(13),5,11,14-tetraenyl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[[(4R,7R,8S)-13-[2-[(2S,3aS,7aS)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-7-methyl-8-tricyclo[9.2.2.04,7]pentadeca-1(13),5,11,14-tetraenyl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 163483247) has the molecular formula C62H80N8O6 and a molecular weight of 1033.37 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[[(4R,7R,8S)-13-[2-[(2S,3aS,7aS)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-7-methyl-8-tricyclo[9.2.2.04,7]pentadeca-1(13),5,11,14-tetraenyl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[[(4R,7R,8S)-13-[2-[(2S,3aS,7aS)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-7-methyl-8-tricyclo[9.2.2.04,7]pentadeca-1(13),5,11,14-tetraenyl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163483247
• Molecular Formula: C62H80N8O6
• Molecular Weight: 1033.37 g/mol
• Exact Mass: 1032.62
• IUPAC Name: methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[[(4R,7R,8S)-13-[2-[(2S,3aS,7aS)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-7-methyl-8-tricyclo[9.2.2.04,7]pentadeca-1(13),5,11,14-tetraenyl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCOC(=O)N[C@H](C(=O)N1[C@H](c2nc3ccc(-c4cc5ccc4CC[C@@H]4C=C[C@@]4(C)[C@H](Cc4ccc6nc([C@@H]7C[C@@H]8CCCC[C@@H]8N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c4)CC5)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C
• InChI: InChI=1S/C62H80N8O6/c1-8-76-61(74)68-55(36(4)5)59(72)70-51-16-12-10-14-42(51)34-53(70)57-64-47-26-22-40(32-49(47)66-57)45-30-37-17-20-39(45)21-24-43-27-28-62(43,6)44(23-18-37)29-38-19-25-46-48(31-38)65-56(63-46)52-33-41-13-9-11-15-50(41)69(52)58(71)54(35(2)3)67-60(73)75-7/h17,19-20,22,25-28,30-32,35-36,41-44,50-55H,8-16,18,21,23-24,29,33-34H2,1-7H3,(H,63,65)(H,64,66)(H,67,73)(H,68,74)/t41-,42-,43+,44-,50-,51-,52-,53-,54-,55-,62+/m0/s1
• InChIKey: CGJQLUDPCXDPIH-QRTHGYKKSA-N
• XLogP: 11.85
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.37
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[[(4R,7R,8S)-13-[2-[(2S,3aS,7aS)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-7-methyl-8-tricyclo[9.2.2.04,7]pentadeca-1(13),5,11,14-tetraenyl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[[(4R,7R,8S)-13-[2-[(2S,3aS,7aS)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-7-methyl-8-tricyclo[9.2.2.04,7]pentadeca-1(13),5,11,14-tetraenyl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 163483247) is methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[[(4R,7R,8S)-13-[2-[(2S,3aS,7aS)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-7-methyl-8-tricyclo[9.2.2.04,7]pentadeca-1(13),5,11,14-tetraenyl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[[(4R,7R,8S)-13-[2-[(2S,3aS,7aS)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-7-methyl-8-tricyclo[9.2.2.04,7]pentadeca-1(13),5,11,14-tetraenyl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[[(4R,7R,8S)-13-[2-[(2S,3aS,7aS)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-7-methyl-8-tricyclo[9.2.2.04,7]pentadeca-1(13),5,11,14-tetraenyl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCOC(=O)N[C@H](C(=O)N1[C@H](c2nc3ccc(-c4cc5ccc4CC[C@@H]4C=C[C@@]4(C)[C@H](Cc4ccc6nc([C@@H]7C[C@@H]8CCCC[C@@H]8N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c4)CC5)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[[(4R,7R,8S)-13-[2-[(2S,3aS,7aS)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-7-methyl-8-tricyclo[9.2.2.04,7]pentadeca-1(13),5,11,14-tetraenyl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CGJQLUDPCXDPIH-QRTHGYKKSA-N. The full InChI is InChI=1S/C62H80N8O6/c1-8-76-61(74)68-55(36(4)5)59(72)70-51-16-12-10-14-42(51)34-53(70)57-64-47-26-22-40(32-49(47)66-57)45-30-37-17-20-39(45)21-24-43-27-28-62(43,6)44(23-18-37)29-38-19-25-46-48(31-38)65-56(63-46)52-33-41-13-9-11-15-50(41)69(52)58(71)54(35(2)3)67-60(73)75-7/h17,19-20,22,25-28,30-32,35-36,41-44,50-55H,8-16,18,21,23-24,29,33-34H2,1-7H3,(H,63,65)(H,64,66)(H,67,73)(H,68,74)/t41-,42-,43+,44-,50-,51-,52-,53-,54-,55-,62+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[[(4R,7R,8S)-13-[2-[(2S,3aS,7aS)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-7-methyl-8-tricyclo[9.2.2.04,7]pentadeca-1(13),5,11,14-tetraenyl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[[(4R,7R,8S)-13-[2-[(2S,3aS,7aS)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-7-methyl-8-tricyclo[9.2.2.04,7]pentadeca-1(13),5,11,14-tetraenyl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1033.37 g/mol, XLogP of 11.85, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[[(4R,7R,8S)-13-[2-[(2S,3aS,7aS)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-7-methyl-8-tricyclo[9.2.2.04,7]pentadeca-1(13),5,11,14-tetraenyl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163483247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).