methyl N-[(2S)-1-[2-[[2,6-difluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C51H62F8N10O8 — CID 140908333

About methyl N-[(2S)-1-[2-[[2,6-difluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[[2,6-difluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 140908333) has the molecular formula C51H62F8N10O8 and a molecular weight of 1095.10 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[[2,6-difluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[[2,6-difluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 140908333
• Molecular Formula: C51H62F8N10O8
• Molecular Weight: 1095.10 g/mol
• Exact Mass: 1094.46
• IUPAC Name: methyl N-[(2S)-1-[2-[[2,6-difluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(N3CC4CCC(C3)N4C3COC3)nc2)cc1)[C@@H](O)CN(Cc1c(F)cc(-c2ccn(C)n2)cc1F)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C(F)(F)F)C(C)(C)C(F)(F)F
• InChI: InChI=1S/C51H62F8N10O8/c1-48(2,50(54,55)56)42(62-46(73)75-6)44(71)61-39(18-28-8-10-29(11-9-28)30-12-15-41(60-21-30)67-22-32-13-14-33(23-67)69(32)34-26-77-27-34)40(70)25-68(65-45(72)43(63-47(74)76-7)49(3,4)51(57,58)59)24-35-36(52)19-31(20-37(35)53)38-16-17-66(5)64-38/h8-12,15-17,19-21,32-34,39-40,42-43,70H,13-14,18,22-27H2,1-7H3,(H,61,71)(H,62,73)(H,63,74)(H,65,72)/t32?,33?,39-,40-,42+,43+/m0/s1
• InChIKey: YTQQWXGQUKMJFW-SYXSXSCASA-N
• XLogP: 6.03
• TPSA: 204.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.10
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[[2,6-difluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[[2,6-difluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 140908333) is methyl N-[(2S)-1-[2-[[2,6-difluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[[2,6-difluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[[2,6-difluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(N3CC4CCC(C3)N4C3COC3)nc2)cc1)[C@@H](O)CN(Cc1c(F)cc(-c2ccn(C)n2)cc1F)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C(F)(F)F)C(C)(C)C(F)(F)F.

What is the InChIKey of methyl N-[(2S)-1-[2-[[2,6-difluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YTQQWXGQUKMJFW-SYXSXSCASA-N. The full InChI is InChI=1S/C51H62F8N10O8/c1-48(2,50(54,55)56)42(62-46(73)75-6)44(71)61-39(18-28-8-10-29(11-9-28)30-12-15-41(60-21-30)67-22-32-13-14-33(23-67)69(32)34-26-77-27-34)40(70)25-68(65-45(72)43(63-47(74)76-7)49(3,4)51(57,58)59)24-35-36(52)19-31(20-37(35)53)38-16-17-66(5)64-38/h8-12,15-17,19-21,32-34,39-40,42-43,70H,13-14,18,22-27H2,1-7H3,(H,61,71)(H,62,73)(H,63,74)(H,65,72)/t32?,33?,39-,40-,42+,43+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[[2,6-difluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[[2,6-difluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1095.10 g/mol, XLogP of 6.03, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[[2,6-difluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[6-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140908333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).