methyl N-[(1S)-2-[(2S,4S)-2-[6-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-7-(hydroxymethyl)-1H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C47H55ClF3N7O9 — CID 134568249

About methyl N-[(1S)-2-[(2S,4S)-2-[6-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-7-(hydroxymethyl)-1H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S,4S)-2-[6-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-7-(hydroxymethyl)-1H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 134568249) has the molecular formula C47H55ClF3N7O9 and a molecular weight of 954.44 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S,4S)-2-[6-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-7-(hydroxymethyl)-1H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S,4S)-2-[6-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-7-(hydroxymethyl)-1H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 134568249
• Molecular Formula: C47H55ClF3N7O9
• Molecular Weight: 954.44 g/mol
• Exact Mass: 953.37
• IUPAC Name: methyl N-[(1S)-2-[(2S,4S)-2-[6-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-7-(hydroxymethyl)-1H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1C1=CC=CC(c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(NCCNC(=O)C(C)(C)CO)nc4)cc3OC(F)(F)F)cc2)=C(CO)N1)C1CCOCC1
• InChI: InChI=1S/C47H55ClF3N7O9/c1-27-20-38(58(24-27)43(62)41(57-45(64)65-4)30-14-18-66-19-15-30)35-7-5-6-32(37(25-59)55-35)28-8-10-29(11-9-28)33-21-34(48)36(22-39(33)67-47(49,50)51)56-42(61)31-12-13-40(54-23-31)52-16-17-53-44(63)46(2,3)26-60/h5-13,21-23,27,30,38,41,55,59-60H,14-20,24-26H2,1-4H3,(H,52,54)(H,53,63)(H,56,61)(H,57,64)/t27-,38-,41-/m0/s1
• InChIKey: HIUBCISMUMHILS-NDGJPERNSA-N
• XLogP: 6.23
• TPSA: 212.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	954.44
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S,4S)-2-[6-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-7-(hydroxymethyl)-1H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S,4S)-2-[6-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-7-(hydroxymethyl)-1H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 134568249) is methyl N-[(1S)-2-[(2S,4S)-2-[6-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-7-(hydroxymethyl)-1H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S,4S)-2-[6-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-7-(hydroxymethyl)-1H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S,4S)-2-[6-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-7-(hydroxymethyl)-1H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1C1=CC=CC(c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(NCCNC(=O)C(C)(C)CO)nc4)cc3OC(F)(F)F)cc2)=C(CO)N1)C1CCOCC1.

What is the InChIKey of methyl N-[(1S)-2-[(2S,4S)-2-[6-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-7-(hydroxymethyl)-1H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is HIUBCISMUMHILS-NDGJPERNSA-N. The full InChI is InChI=1S/C47H55ClF3N7O9/c1-27-20-38(58(24-27)43(62)41(57-45(64)65-4)30-14-18-66-19-15-30)35-7-5-6-32(37(25-59)55-35)28-8-10-29(11-9-28)33-21-34(48)36(22-39(33)67-47(49,50)51)56-42(61)31-12-13-40(54-23-31)52-16-17-53-44(63)46(2,3)26-60/h5-13,21-23,27,30,38,41,55,59-60H,14-20,24-26H2,1-4H3,(H,52,54)(H,53,63)(H,56,61)(H,57,64)/t27-,38-,41-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2S,4S)-2-[6-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-7-(hydroxymethyl)-1H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(2S,4S)-2-[6-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-7-(hydroxymethyl)-1H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 954.44 g/mol, XLogP of 6.23, 16 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S,4S)-2-[6-[4-[5-chloro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-7-(hydroxymethyl)-1H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 134568249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).