methyl N-[2-[[5-[7-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate

C38H44N8O6 — CID 146518468

About methyl N-[2-[[5-[7-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate

methyl N-[2-[[5-[7-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (PubChem CID 146518468) has the molecular formula C38H44N8O6 and a molecular weight of 708.82 g/mol. Its IUPAC name is methyl N-[2-[[5-[7-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[[5-[7-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
• PubChem CID: 146518468
• Molecular Formula: C38H44N8O6
• Molecular Weight: 708.82 g/mol
• Exact Mass: 708.34
• IUPAC Name: methyl N-[2-[[5-[7-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc3c(c2)CCc2cc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)CNC(=O)OC)[nH]4)ccc2-3)[nH]1)C(=O)CNC(=O)OC
• InChI: InChI=1S/C38H44N8O6/c1-4-13-45(33(47)19-41-37(49)51-2)21-32-39-17-30(43-32)24-8-11-28-22(14-24)5-6-23-15-25(9-12-29(23)28)31-18-40-36(44-31)35-26-7-10-27(16-26)46(35)34(48)20-42-38(50)52-3/h8-9,11-12,14-15,17-18,26-27,35H,4-7,10,13,16,19-21H2,1-3H3,(H,39,43)(H,40,44)(H,41,49)(H,42,50)/t26-,27+,35-/m0/s1
• InChIKey: WIGNECPLDSWQHR-ULQPQYINSA-N
• XLogP: 4.74
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.82
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[5-[7-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[[5-[7-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (CID 146518468) is methyl N-[2-[[5-[7-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[[5-[7-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[[5-[7-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is CCCN(Cc1ncc(-c2ccc3c(c2)CCc2cc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)CNC(=O)OC)[nH]4)ccc2-3)[nH]1)C(=O)CNC(=O)OC.

What is the InChIKey of methyl N-[2-[[5-[7-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The InChIKey is WIGNECPLDSWQHR-ULQPQYINSA-N. The full InChI is InChI=1S/C38H44N8O6/c1-4-13-45(33(47)19-41-37(49)51-2)21-32-39-17-30(43-32)24-8-11-28-22(14-24)5-6-23-15-25(9-12-29(23)28)31-18-40-36(44-31)35-26-7-10-27(16-26)46(35)34(48)20-42-38(50)52-3/h8-9,11-12,14-15,17-18,26-27,35H,4-7,10,13,16,19-21H2,1-3H3,(H,39,43)(H,40,44)(H,41,49)(H,42,50)/t26-,27+,35-/m0/s1.

What are the key properties of methyl N-[2-[[5-[7-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

methyl N-[2-[[5-[7-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate has a molecular weight of 708.82 g/mol, XLogP of 4.74, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[5-[7-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 146518468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).