methyl N-[1-(2-ethenyl-6-methyloxan-4-yl)-2-[1-[5-[7-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]ethyl-pentan-3-ylamino]-2-oxoethyl]carbamate

C42H54N6O4 — CID 123629135

About methyl N-[1-(2-ethenyl-6-methyloxan-4-yl)-2-[1-[5-[7-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]ethyl-pentan-3-ylamino]-2-oxoethyl]carbamate

methyl N-[1-(2-ethenyl-6-methyloxan-4-yl)-2-[1-[5-[7-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]ethyl-pentan-3-ylamino]-2-oxoethyl]carbamate (PubChem CID 123629135) has the molecular formula C42H54N6O4 and a molecular weight of 706.93 g/mol. Its IUPAC name is methyl N-[1-(2-ethenyl-6-methyloxan-4-yl)-2-[1-[5-[7-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]ethyl-pentan-3-ylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-(2-ethenyl-6-methyloxan-4-yl)-2-[1-[5-[7-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]ethyl-pentan-3-ylamino]-2-oxoethyl]carbamate
• PubChem CID: 123629135
• Molecular Formula: C42H54N6O4
• Molecular Weight: 706.93 g/mol
• Exact Mass: 706.42
• IUPAC Name: methyl N-[1-(2-ethenyl-6-methyloxan-4-yl)-2-[1-[5-[7-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]ethyl-pentan-3-ylamino]-2-oxoethyl]carbamate
• SMILES: C=CC1CC(C(NC(=O)OC)C(=O)N(C(CC)CC)C(C)c2ncc(-c3ccc(-c4ccc(-c5cnc(CC)[nH]5)cc4)c4c3CCC4)[nH]2)CC(C)O1
• InChI: InChI=1S/C42H54N6O4/c1-8-30(9-2)48(41(49)39(47-42(50)51-7)29-21-25(5)52-31(10-3)22-29)26(6)40-44-24-37(46-40)35-20-19-32(33-13-12-14-34(33)35)27-15-17-28(18-16-27)36-23-43-38(11-4)45-36/h10,15-20,23-26,29-31,39H,3,8-9,11-14,21-22H2,1-2,4-7H3,(H,43,45)(H,44,46)(H,47,50)
• InChIKey: PYDBYYWMPXSXDL-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 125.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.93
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(2-ethenyl-6-methyloxan-4-yl)-2-[1-[5-[7-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]ethyl-pentan-3-ylamino]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[1-(2-ethenyl-6-methyloxan-4-yl)-2-[1-[5-[7-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]ethyl-pentan-3-ylamino]-2-oxoethyl]carbamate (CID 123629135) is methyl N-[1-(2-ethenyl-6-methyloxan-4-yl)-2-[1-[5-[7-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]ethyl-pentan-3-ylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[1-(2-ethenyl-6-methyloxan-4-yl)-2-[1-[5-[7-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]ethyl-pentan-3-ylamino]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[1-(2-ethenyl-6-methyloxan-4-yl)-2-[1-[5-[7-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]ethyl-pentan-3-ylamino]-2-oxoethyl]carbamate is C=CC1CC(C(NC(=O)OC)C(=O)N(C(CC)CC)C(C)c2ncc(-c3ccc(-c4ccc(-c5cnc(CC)[nH]5)cc4)c4c3CCC4)[nH]2)CC(C)O1.

What is the InChIKey of methyl N-[1-(2-ethenyl-6-methyloxan-4-yl)-2-[1-[5-[7-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]ethyl-pentan-3-ylamino]-2-oxoethyl]carbamate?

The InChIKey is PYDBYYWMPXSXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N6O4/c1-8-30(9-2)48(41(49)39(47-42(50)51-7)29-21-25(5)52-31(10-3)22-29)26(6)40-44-24-37(46-40)35-20-19-32(33-13-12-14-34(33)35)27-15-17-28(18-16-27)36-23-43-38(11-4)45-36/h10,15-20,23-26,29-31,39H,3,8-9,11-14,21-22H2,1-2,4-7H3,(H,43,45)(H,44,46)(H,47,50).

What are the key properties of methyl N-[1-(2-ethenyl-6-methyloxan-4-yl)-2-[1-[5-[7-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]ethyl-pentan-3-ylamino]-2-oxoethyl]carbamate?

methyl N-[1-(2-ethenyl-6-methyloxan-4-yl)-2-[1-[5-[7-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]ethyl-pentan-3-ylamino]-2-oxoethyl]carbamate has a molecular weight of 706.93 g/mol, XLogP of 8.36, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-(2-ethenyl-6-methyloxan-4-yl)-2-[1-[5-[7-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]ethyl-pentan-3-ylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 123629135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).