(3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C38H51F5N4O7S — CID 59916637

About (3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

(3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 59916637) has the molecular formula C38H51F5N4O7S and a molecular weight of 802.90 g/mol. Its IUPAC name is (3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 59916637
• Molecular Formula: C38H51F5N4O7S
• Molecular Weight: 802.90 g/mol
• Exact Mass: 802.34
• IUPAC Name: (3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1c(F)c(F)c(F)c(F)c1F)C(C)(C)S(C)(=O)=O
• InChI: InChI=1S/C38H51F5N4O7S/c1-37(2,3)46-35(50)25-17-22-14-10-11-15-23(22)18-47(25)19-26(48)24(16-21-12-8-7-9-13-21)44-36(51)34(38(4,5)55(6,52)53)45-27(49)20-54-33-31(42)29(40)28(39)30(41)32(33)43/h7-9,12-13,22-26,34,48H,10-11,14-20H2,1-6H3,(H,44,51)(H,45,49)(H,46,50)/t22?,23?,24-,25-,26+,34+/m0/s1
• InChIKey: VWZVYKWZNPJLEP-MDQBRNAASA-N
• XLogP: 3.95
• TPSA: 154.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	802.90
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 59916637) is (3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1c(F)c(F)c(F)c(F)c1F)C(C)(C)S(C)(=O)=O.

What is the InChIKey of (3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The InChIKey is VWZVYKWZNPJLEP-MDQBRNAASA-N. The full InChI is InChI=1S/C38H51F5N4O7S/c1-37(2,3)46-35(50)25-17-22-14-10-11-15-23(22)18-47(25)19-26(48)24(16-21-12-8-7-9-13-21)44-36(51)34(38(4,5)55(6,52)53)45-27(49)20-54-33-31(42)29(40)28(39)30(41)32(33)43/h7-9,12-13,22-26,34,48H,10-11,14-20H2,1-6H3,(H,44,51)(H,45,49)(H,46,50)/t22?,23?,24-,25-,26+,34+/m0/s1.

What are the key properties of (3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

(3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 802.90 g/mol, XLogP of 3.95, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 59916637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).