methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-1-oxobutan-2-yl]carbamate

C38H48N10O6 — CID 57339453

About methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 57339453) has the molecular formula C38H48N10O6 and a molecular weight of 740.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 57339453
• Molecular Formula: C38H48N10O6
• Molecular Weight: 740.87 g/mol
• Exact Mass: 740.38
• IUPAC Name: methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@H](NC(=O)OC)C(=O)N1[C@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCN(C)N6C(=O)[C@H](CC)NC(=O)OC)[nH]5)cc4)cc3)[nH]2)CCN1C
• InChI: InChI=1S/C38H48N10O6/c1-7-27(43-37(51)53-5)35(49)47-31(17-19-45(47)3)33-39-21-29(41-33)25-13-9-23(10-14-25)24-11-15-26(16-12-24)30-22-40-34(42-30)32-18-20-46(4)48(32)36(50)28(8-2)44-38(52)54-6/h9-16,21-22,27-28,31-32H,7-8,17-20H2,1-6H3,(H,39,41)(H,40,42)(H,43,51)(H,44,52)/t27-,28-,31-,32-/m0/s1
• InChIKey: FEQKIFOMSXCBTM-KOUWNTBJSA-N
• XLogP: 4.64
• TPSA: 181.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.87
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 57339453) is methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)OC)C(=O)N1[C@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCN(C)N6C(=O)[C@H](CC)NC(=O)OC)[nH]5)cc4)cc3)[nH]2)CCN1C.

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

The InChIKey is FEQKIFOMSXCBTM-KOUWNTBJSA-N. The full InChI is InChI=1S/C38H48N10O6/c1-7-27(43-37(51)53-5)35(49)47-31(17-19-45(47)3)33-39-21-29(41-33)25-13-9-23(10-14-25)24-11-15-26(16-12-24)30-22-40-34(42-30)32-18-20-46(4)48(32)36(50)28(8-2)44-38(52)54-6/h9-16,21-22,27-28,31-32H,7-8,17-20H2,1-6H3,(H,39,41)(H,40,42)(H,43,51)(H,44,52)/t27-,28-,31-,32-/m0/s1.

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

methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 740.87 g/mol, XLogP of 4.64, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)butanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57339453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).