methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-phenanthro[9,10-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H52N8O6 — CID 139299994

About methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-phenanthro[9,10-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-phenanthro[9,10-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 139299994) has the molecular formula C46H52N8O6 and a molecular weight of 812.97 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-phenanthro[9,10-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-phenanthro[9,10-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 139299994
• Molecular Formula: C46H52N8O6
• Molecular Weight: 812.97 g/mol
• Exact Mass: 812.40
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-phenanthro[9,10-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)c3ccccc3c3nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c43)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C46H52N8O6/c1-25(2)37(51-45(57)59-5)43(55)53-21-9-13-35(53)41-47-24-34(48-41)28-17-15-27(16-18-28)29-19-20-32-33(23-29)30-11-7-8-12-31(30)39-40(32)50-42(49-39)36-14-10-22-54(36)44(56)38(26(3)4)52-46(58)60-6/h7-8,11-12,15-20,23-26,35-38H,9-10,13-14,21-22H2,1-6H3,(H,47,48)(H,49,50)(H,51,57)(H,52,58)/t35-,36-,37?,38-/m0/s1
• InChIKey: HHFQGCVNJBOSJR-FSIKQDMISA-N
• XLogP: 8.01
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.97
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-phenanthro[9,10-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-phenanthro[9,10-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 139299994) is methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-phenanthro[9,10-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-phenanthro[9,10-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-phenanthro[9,10-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)c3ccccc3c3nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c43)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-phenanthro[9,10-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HHFQGCVNJBOSJR-FSIKQDMISA-N. The full InChI is InChI=1S/C46H52N8O6/c1-25(2)37(51-45(57)59-5)43(55)53-21-9-13-35(53)41-47-24-34(48-41)28-17-15-27(16-18-28)29-19-20-32-33(23-29)30-11-7-8-12-31(30)39-40(32)50-42(49-39)36-14-10-22-54(36)44(56)38(26(3)4)52-46(58)60-6/h7-8,11-12,15-20,23-26,35-38H,9-10,13-14,21-22H2,1-6H3,(H,47,48)(H,49,50)(H,51,57)(H,52,58)/t35-,36-,37?,38-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-phenanthro[9,10-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-phenanthro[9,10-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 812.97 g/mol, XLogP of 8.01, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-phenanthro[9,10-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139299994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).