methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C35H40N8O8 — CID 130410360

About methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 130410360) has the molecular formula C35H40N8O8 and a molecular weight of 700.75 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 130410360
• Molecular Formula: C35H40N8O8
• Molecular Weight: 700.75 g/mol
• Exact Mass: 700.30
• IUPAC Name: methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)NCC(=O)N1C[C@H](O)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](O)CN5C(=O)[C@H](C)NC(=O)OC)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C35H40N8O8/c1-19(39-35(49)51-3)33(47)43-18-25(45)13-29(43)32-37-15-27(41-32)23-10-6-21(7-11-23)20-4-8-22(9-5-20)26-14-36-31(40-26)28-12-24(44)17-42(28)30(46)16-38-34(48)50-2/h4-11,14-15,19,24-25,28-29,44-45H,12-13,16-18H2,1-3H3,(H,36,40)(H,37,41)(H,38,48)(H,39,49)/t19-,24+,25+,28-,29-/m0/s1
• InChIKey: KAMGMRPWXHDYFJ-AWTDTRNMSA-N
• XLogP: 2.50
• TPSA: 215.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.75
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 130410360) is methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)NCC(=O)N1C[C@H](O)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](O)CN5C(=O)[C@H](C)NC(=O)OC)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is KAMGMRPWXHDYFJ-AWTDTRNMSA-N. The full InChI is InChI=1S/C35H40N8O8/c1-19(39-35(49)51-3)33(47)43-18-25(45)13-29(43)32-37-15-27(41-32)23-10-6-21(7-11-23)20-4-8-22(9-5-20)26-14-36-31(40-26)28-12-24(44)17-42(28)30(46)16-38-34(48)50-2/h4-11,14-15,19,24-25,28-29,44-45H,12-13,16-18H2,1-3H3,(H,36,40)(H,37,41)(H,38,48)(H,39,49)/t19-,24+,25+,28-,29-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 700.75 g/mol, XLogP of 2.50, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 130410360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).