methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H52N8O7 — CID 153073134

About methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 153073134) has the molecular formula C48H52N8O7 and a molecular weight of 852.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 153073134
• Molecular Formula: C48H52N8O7
• Molecular Weight: 852.99 g/mol
• Exact Mass: 852.40
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@H](NC(=O)OC)c6cccc(OC)c6)[nH]5)cc4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C48H52N8O7/c1-28(2)41(53-47(59)62-4)45(57)55-21-7-11-39(55)44-50-27-38(52-44)34-20-19-32-23-31(17-18-33(32)24-34)29-13-15-30(16-14-29)37-26-49-43(51-37)40-12-8-22-56(40)46(58)42(54-48(60)63-5)35-9-6-10-36(25-35)61-3/h6,9-10,13-20,23-28,39-42H,7-8,11-12,21-22H2,1-5H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t39-,40?,41-,42+/m0/s1
• InChIKey: VLTFAEDSXJXRHP-PBKUHFOVSA-N
• XLogP: 8.10
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.99
LogP ≤ 5	8.10
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-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 153073134) is methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@H](NC(=O)OC)c6cccc(OC)c6)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VLTFAEDSXJXRHP-PBKUHFOVSA-N. The full InChI is InChI=1S/C48H52N8O7/c1-28(2)41(53-47(59)62-4)45(57)55-21-7-11-39(55)44-50-27-38(52-44)34-20-19-32-23-31(17-18-33(32)24-34)29-13-15-30(16-14-29)37-26-49-43(51-37)40-12-8-22-56(40)46(58)42(54-48(60)63-5)35-9-6-10-36(25-35)61-3/h6,9-10,13-20,23-28,39-42H,7-8,11-12,21-22H2,1-5H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t39-,40?,41-,42+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 852.99 g/mol, XLogP of 8.10, 12 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-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 153073134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).