methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)propanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C38H42N8O7 — CID 54759604

About methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)propanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)propanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 54759604) has the molecular formula C38H42N8O7 and a molecular weight of 722.80 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)propanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)propanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 54759604
• Molecular Formula: C38H42N8O7
• Molecular Weight: 722.80 g/mol
• Exact Mass: 722.32
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)propanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6COCCN6C(=O)[C@H](C)NC(=O)OC)[nH]c5c4)ccc3c2)[nH]1
• InChI: InChI=1S/C38H42N8O7/c1-21(40-37(49)51-3)35(47)45-13-5-6-31(45)33-39-19-30(44-33)27-10-9-23-16-24(7-8-25(23)17-27)26-11-12-28-29(18-26)43-34(42-28)32-20-53-15-14-46(32)36(48)22(2)41-38(50)52-4/h7-12,16-19,21-22,31-32H,5-6,13-15,20H2,1-4H3,(H,39,44)(H,40,49)(H,41,50)(H,42,43)/t21-,22-,31-,32-/m0/s1
• InChIKey: DCRCAZHKKYKMOE-YDUUAXBQSA-N
• XLogP: 4.83
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.80
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)propanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)propanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 54759604) is methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)propanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)propanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)propanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6COCCN6C(=O)[C@H](C)NC(=O)OC)[nH]c5c4)ccc3c2)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)propanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is DCRCAZHKKYKMOE-YDUUAXBQSA-N. The full InChI is InChI=1S/C38H42N8O7/c1-21(40-37(49)51-3)35(47)45-13-5-6-31(45)33-39-19-30(44-33)27-10-9-23-16-24(7-8-25(23)17-27)26-11-12-28-29(18-26)43-34(42-28)32-20-53-15-14-46(32)36(48)22(2)41-38(50)52-4/h7-12,16-19,21-22,31-32H,5-6,13-15,20H2,1-4H3,(H,39,44)(H,40,49)(H,41,50)(H,42,43)/t21-,22-,31-,32-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)propanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)propanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 722.80 g/mol, XLogP of 4.83, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)propanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54759604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).