methyl N-[(2S)-1-[2-[2-[4-[4-[5-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H52N8O6 — CID 70831310

About methyl N-[(2S)-1-[2-[2-[4-[4-[5-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[2-[4-[4-[5-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70831310) has the molecular formula C40H52N8O6 and a molecular weight of 740.91 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[2-[4-[4-[5-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[2-[4-[4-[5-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70831310
• Molecular Formula: C40H52N8O6
• Molecular Weight: 740.91 g/mol
• Exact Mass: 740.40
• IUPAC Name: methyl N-[(2S)-1-[2-[2-[4-[4-[5-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1cnc(-c2ccc(-c3ccc(C4=NCC(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)N4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C40H52N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)29-21-41-35(43-29)27-15-11-25(12-16-27)26-13-17-28(18-14-26)36-42-22-30(44-36)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21,23-24,30-34H,7-10,19-20,22H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t30?,31?,32?,33-,34-/m0/s1
• InChIKey: KMRUFOXVPMEKLX-CGIRTSDUSA-N
• XLogP: 4.88
• TPSA: 170.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.91
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[2-[4-[4-[5-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[2-[4-[4-[5-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70831310) is methyl N-[(2S)-1-[2-[2-[4-[4-[5-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[2-[4-[4-[5-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[2-[4-[4-[5-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1cnc(-c2ccc(-c3ccc(C4=NCC(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)N4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-[2-[4-[4-[5-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KMRUFOXVPMEKLX-CGIRTSDUSA-N. The full InChI is InChI=1S/C40H52N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)29-21-41-35(43-29)27-15-11-25(12-16-27)26-13-17-28(18-14-26)36-42-22-30(44-36)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21,23-24,30-34H,7-10,19-20,22H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t30?,31?,32?,33-,34-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[2-[4-[4-[5-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[2-[4-[4-[5-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 740.91 g/mol, XLogP of 4.88, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[2-[4-[4-[5-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70831310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).