N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C33H55N5O6S — CID 22890710

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

N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 22890710) has the molecular formula C33H55N5O6S and a molecular weight of 649.90 g/mol. Its IUPAC name is N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 22890710
• Molecular Formula: C33H55N5O6S
• Molecular Weight: 649.90 g/mol
• Exact Mass: 649.39
• IUPAC Name: N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• SMILES: CNCC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C)C(C)(C)S(C)(=O)=O
• InChI: InChI=1S/C33H55N5O6S/c1-32(2,3)37-30(41)26-18-23-15-11-12-16-24(23)20-38(26)21-27(39)25(17-22-13-9-8-10-14-22)35-31(42)29(36-28(40)19-34-6)33(4,5)45(7,43)44/h8-10,13-14,23-27,29,34,39H,11-12,15-21H2,1-7H3,(H,35,42)(H,36,40)(H,37,41)
• InChIKey: IUWJASJTJNEZLR-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 156.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.90
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 22890710) is N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

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

The canonical SMILES for N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CNCC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C)C(C)(C)S(C)(=O)=O.

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

The InChIKey is IUWJASJTJNEZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N5O6S/c1-32(2,3)37-30(41)26-18-23-15-11-12-16-24(23)20-38(26)21-27(39)25(17-22-13-9-8-10-14-22)35-31(42)29(36-28(40)19-34-6)33(4,5)45(7,43)44/h8-10,13-14,23-27,29,34,39H,11-12,15-21H2,1-7H3,(H,35,42)(H,36,40)(H,37,41).

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

N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 649.90 g/mol, XLogP of 1.40, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 22890710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).