[1-[(2S)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid

C41H42N8O6 — CID 135314789

About [1-[(2S)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid

[1-[(2S)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 135314789) has the molecular formula C41H42N8O6 and a molecular weight of 742.84 g/mol. Its IUPAC name is [1-[(2S)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[(2S)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 135314789
• Molecular Formula: C41H42N8O6
• Molecular Weight: 742.84 g/mol
• Exact Mass: 742.32
• IUPAC Name: [1-[(2S)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
• SMILES: COC(=O)NC(C)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)C(C)NC(=O)O)[nH]c6c5)ccc4c3)cc2[nH]1
• InChI: InChI=1S/C41H42N8O6/c1-22(42-40(52)53)38(50)48-16-4-6-34(48)36-44-30-14-12-28(20-32(30)46-36)26-10-8-25-19-27(11-9-24(25)18-26)29-13-15-31-33(21-29)47-37(45-31)35-7-5-17-49(35)39(51)23(2)43-41(54)55-3/h8-15,18-23,34-35,42H,4-7,16-17H2,1-3H3,(H,43,54)(H,44,46)(H,45,47)(H,52,53)/t22?,23?,34-,35-/m0/s1
• InChIKey: FUERSCYLDCRIHK-BQXOGTOASA-N
• XLogP: 6.65
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.84
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [1-[(2S)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid (CID 135314789) is [1-[(2S)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [1-[(2S)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [1-[(2S)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid is COC(=O)NC(C)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)C(C)NC(=O)O)[nH]c6c5)ccc4c3)cc2[nH]1.

What is the InChIKey of [1-[(2S)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

The InChIKey is FUERSCYLDCRIHK-BQXOGTOASA-N. The full InChI is InChI=1S/C41H42N8O6/c1-22(42-40(52)53)38(50)48-16-4-6-34(48)36-44-30-14-12-28(20-32(30)46-36)26-10-8-25-19-27(11-9-24(25)18-26)29-13-15-31-33(21-29)47-37(45-31)35-7-5-17-49(35)39(51)23(2)43-41(54)55-3/h8-15,18-23,34-35,42H,4-7,16-17H2,1-3H3,(H,43,54)(H,44,46)(H,45,47)(H,52,53)/t22?,23?,34-,35-/m0/s1.

What are the key properties of [1-[(2S)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

[1-[(2S)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 742.84 g/mol, XLogP of 6.65, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 135314789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).