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

C35H52N6O6S — CID 59916554

About (3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)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-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 59916554) has the molecular formula C35H52N6O6S and a molecular weight of 684.90 g/mol. Its IUPAC name is (3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)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-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 59916554
• Molecular Formula: C35H52N6O6S
• Molecular Weight: 684.90 g/mol
• Exact Mass: 684.37
• IUPAC Name: (3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)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)c1cnccn1)C(C)(C)S(C)(=O)=O
• InChI: InChI=1S/C35H52N6O6S/c1-34(2,3)40-32(44)28-19-24-14-10-11-15-25(24)21-41(28)22-29(42)26(18-23-12-8-7-9-13-23)38-33(45)30(35(4,5)48(6,46)47)39-31(43)27-20-36-16-17-37-27/h7-9,12-13,16-17,20,24-26,28-30,42H,10-11,14-15,18-19,21-22H2,1-6H3,(H,38,45)(H,39,43)(H,40,44)/t24?,25?,26-,28-,29+,30+/m0/s1
• InChIKey: CIPYBBPIRJIRKX-MLEQFINFSA-N
• XLogP: 2.28
• TPSA: 170.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.90
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(pyrazine-2-carbonylamino)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-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 59916554) is (3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)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-(pyrazine-2-carbonylamino)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-(pyrazine-2-carbonylamino)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)c1cnccn1)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-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The InChIKey is CIPYBBPIRJIRKX-MLEQFINFSA-N. The full InChI is InChI=1S/C35H52N6O6S/c1-34(2,3)40-32(44)28-19-24-14-10-11-15-25(24)21-41(28)22-29(42)26(18-23-12-8-7-9-13-23)38-33(45)30(35(4,5)48(6,46)47)39-31(43)27-20-36-16-17-37-27/h7-9,12-13,16-17,20,24-26,28-30,42H,10-11,14-15,18-19,21-22H2,1-6H3,(H,38,45)(H,39,43)(H,40,44)/t24?,25?,26-,28-,29+,30+/m0/s1.

What are the key properties of (3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)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-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 684.90 g/mol, XLogP of 2.28, 12 rotatable bonds, 4 hydrogen bond donors, and 9 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-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 59916554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).