methyl N-[1-[(2S)-2-[5-[4-[(E)-2-[4-[2-[(2S)-1-[(2R)-2-[bis(2-hydroxyethyl)carbamoylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C46H53N9O7 — CID 173480488

About methyl N-[1-[(2S)-2-[5-[4-[(E)-2-[4-[2-[(2S)-1-[(2R)-2-[bis(2-hydroxyethyl)carbamoylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[4-[(E)-2-[4-[2-[(2S)-1-[(2R)-2-[bis(2-hydroxyethyl)carbamoylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 173480488) has the molecular formula C46H53N9O7 and a molecular weight of 843.99 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[4-[(E)-2-[4-[2-[(2S)-1-[(2R)-2-[bis(2-hydroxyethyl)carbamoylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[4-[(E)-2-[4-[2-[(2S)-1-[(2R)-2-[bis(2-hydroxyethyl)carbamoylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 173480488
• Molecular Formula: C46H53N9O7
• Molecular Weight: 843.99 g/mol
• Exact Mass: 843.41
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[4-[(E)-2-[4-[2-[(2S)-1-[(2R)-2-[bis(2-hydroxyethyl)carbamoylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)NC(C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(/C=C/c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N(CCO)CCO)c5ccccc5)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C46H53N9O7/c1-30(49-46(61)62-2)43(58)54-22-6-10-38(54)41-47-28-36(50-41)33-18-14-31(15-19-33)12-13-32-16-20-34(21-17-32)37-29-48-42(51-37)39-11-7-23-55(39)44(59)40(35-8-4-3-5-9-35)52-45(60)53(24-26-56)25-27-57/h3-5,8-9,12-21,28-30,38-40,56-57H,6-7,10-11,22-27H2,1-2H3,(H,47,50)(H,48,51)(H,49,61)(H,52,60)/b13-12+/t30?,38-,39-,40+/m0/s1
• InChIKey: IQTRKUSNEARXLU-HAHATYNHSA-N
• XLogP: 5.45
• TPSA: 209.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.99
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[4-[(E)-2-[4-[2-[(2S)-1-[(2R)-2-[bis(2-hydroxyethyl)carbamoylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[5-[4-[(E)-2-[4-[2-[(2S)-1-[(2R)-2-[bis(2-hydroxyethyl)carbamoylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 173480488) is methyl N-[1-[(2S)-2-[5-[4-[(E)-2-[4-[2-[(2S)-1-[(2R)-2-[bis(2-hydroxyethyl)carbamoylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[5-[4-[(E)-2-[4-[2-[(2S)-1-[(2R)-2-[bis(2-hydroxyethyl)carbamoylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[4-[(E)-2-[4-[2-[(2S)-1-[(2R)-2-[bis(2-hydroxyethyl)carbamoylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)NC(C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(/C=C/c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N(CCO)CCO)c5ccccc5)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of methyl N-[1-[(2S)-2-[5-[4-[(E)-2-[4-[2-[(2S)-1-[(2R)-2-[bis(2-hydroxyethyl)carbamoylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is IQTRKUSNEARXLU-HAHATYNHSA-N. The full InChI is InChI=1S/C46H53N9O7/c1-30(49-46(61)62-2)43(58)54-22-6-10-38(54)41-47-28-36(50-41)33-18-14-31(15-19-33)12-13-32-16-20-34(21-17-32)37-29-48-42(51-37)39-11-7-23-55(39)44(59)40(35-8-4-3-5-9-35)52-45(60)53(24-26-56)25-27-57/h3-5,8-9,12-21,28-30,38-40,56-57H,6-7,10-11,22-27H2,1-2H3,(H,47,50)(H,48,51)(H,49,61)(H,52,60)/b13-12+/t30?,38-,39-,40+/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[5-[4-[(E)-2-[4-[2-[(2S)-1-[(2R)-2-[bis(2-hydroxyethyl)carbamoylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[5-[4-[(E)-2-[4-[2-[(2S)-1-[(2R)-2-[bis(2-hydroxyethyl)carbamoylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 843.99 g/mol, XLogP of 5.45, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[4-[(E)-2-[4-[2-[(2S)-1-[(2R)-2-[bis(2-hydroxyethyl)carbamoylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 173480488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).