[(2S)-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid

C42H44N8O6 — CID 66981938

About [(2S)-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 66981938) has the molecular formula C42H44N8O6 and a molecular weight of 756.86 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid
• PubChem CID: 66981938
• Molecular Formula: C42H44N8O6
• Molecular Weight: 756.86 g/mol
• Exact Mass: 756.34
• IUPAC Name: [(2S)-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid
• SMILES: COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4ccc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@H](C)N(C)C(=O)O)[nH]c6c5)cc4c3)cc2[nH]1
• InChI: InChI=1S/C42H44N8O6/c1-23(43-41(53)56-4)39(51)49-17-5-7-35(49)37-44-31-15-13-28(21-33(31)46-37)26-11-9-25-10-12-27(20-30(25)19-26)29-14-16-32-34(22-29)47-38(45-32)36-8-6-18-50(36)40(52)24(2)48(3)42(54)55/h9-16,19-24,35-36H,5-8,17-18H2,1-4H3,(H,43,53)(H,44,46)(H,45,47)(H,54,55)/t23-,24-,35-,36-/m0/s1
• InChIKey: BPBPSKLCMGDNPO-ZRERGLNCSA-N
• XLogP: 7.00
• TPSA: 176.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.86
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid (CID 66981938) is [(2S)-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid is COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4ccc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@H](C)N(C)C(=O)O)[nH]c6c5)cc4c3)cc2[nH]1.

What is the InChIKey of [(2S)-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?

The InChIKey is BPBPSKLCMGDNPO-ZRERGLNCSA-N. The full InChI is InChI=1S/C42H44N8O6/c1-23(43-41(53)56-4)39(51)49-17-5-7-35(49)37-44-31-15-13-28(21-33(31)46-37)26-11-9-25-10-12-27(20-30(25)19-26)29-14-16-32-34(22-29)47-38(45-32)36-8-6-18-50(36)40(52)24(2)48(3)42(54)55/h9-16,19-24,35-36H,5-8,17-18H2,1-4H3,(H,43,53)(H,44,46)(H,45,47)(H,54,55)/t23-,24-,35-,36-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?

[(2S)-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 756.86 g/mol, XLogP of 7.00, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 66981938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).