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

C37H54N4O7S — CID 59916648

About (3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-2-[(4-hydroxybenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]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)-2-[(4-hydroxybenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 59916648) has the molecular formula C37H54N4O7S and a molecular weight of 698.93 g/mol. Its IUPAC name is (3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-2-[(4-hydroxybenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]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)-2-[(4-hydroxybenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 59916648
• Molecular Formula: C37H54N4O7S
• Molecular Weight: 698.93 g/mol
• Exact Mass: 698.37
• IUPAC Name: (3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-2-[(4-hydroxybenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]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)c1ccc(O)cc1)C(C)(C)S(C)(=O)=O
• InChI: InChI=1S/C37H54N4O7S/c1-36(2,3)40-34(45)30-21-26-14-10-11-15-27(26)22-41(30)23-31(43)29(20-24-12-8-7-9-13-24)38-35(46)32(37(4,5)49(6,47)48)39-33(44)25-16-18-28(42)19-17-25/h7-9,12-13,16-19,26-27,29-32,42-43H,10-11,14-15,20-23H2,1-6H3,(H,38,46)(H,39,44)(H,40,45)/t26?,27?,29-,30-,31+,32+/m0/s1
• InChIKey: HSZZNMSOXNCKDG-PYKRROLPSA-N
• XLogP: 3.20
• TPSA: 165.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.93
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-2-[(4-hydroxybenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]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)-2-[(4-hydroxybenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 59916648) is (3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-2-[(4-hydroxybenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]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)-2-[(4-hydroxybenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]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)-2-[(4-hydroxybenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]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)c1ccc(O)cc1)C(C)(C)S(C)(=O)=O.

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

The InChIKey is HSZZNMSOXNCKDG-PYKRROLPSA-N. The full InChI is InChI=1S/C37H54N4O7S/c1-36(2,3)40-34(45)30-21-26-14-10-11-15-27(26)22-41(30)23-31(43)29(20-24-12-8-7-9-13-24)38-35(46)32(37(4,5)49(6,47)48)39-33(44)25-16-18-28(42)19-17-25/h7-9,12-13,16-19,26-27,29-32,42-43H,10-11,14-15,20-23H2,1-6H3,(H,38,46)(H,39,44)(H,40,45)/t26?,27?,29-,30-,31+,32+/m0/s1.

What are the key properties of (3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-2-[(4-hydroxybenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]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)-2-[(4-hydroxybenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 698.93 g/mol, XLogP of 3.20, 12 rotatable bonds, 5 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)-2-[(4-hydroxybenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 59916648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).