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

C31H51N5O6S — CID 142142489

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

(3S)-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 142142489) has the molecular formula C31H51N5O6S and a molecular weight of 621.85 g/mol. Its IUPAC name is (3S)-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 142142489
• Molecular Formula: C31H51N5O6S
• Molecular Weight: 621.85 g/mol
• Exact Mass: 621.36
• IUPAC Name: (3S)-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(C)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC2CCCCC2C[C@H]1C(N)=O)C(C)(C)S(C)(=O)=O
• InChI: InChI=1S/C31H51N5O6S/c1-20(2)33-17-27(38)35-28(31(3,4)43(5,41)42)30(40)34-24(15-21-11-7-6-8-12-21)26(37)19-36-18-23-14-10-9-13-22(23)16-25(36)29(32)39/h6-8,11-12,20,22-26,28,33,37H,9-10,13-19H2,1-5H3,(H2,32,39)(H,34,40)(H,35,38)/t22?,23?,24-,25-,26+,28+/m0/s1
• InChIKey: PJGOULDMDYVBEM-XCDQDZBDSA-N
• XLogP: 0.75
• TPSA: 170.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.85
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S)-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 142142489) is (3S)-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(propan-2-ylamino)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)-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CC(C)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC2CCCCC2C[C@H]1C(N)=O)C(C)(C)S(C)(=O)=O.

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

The InChIKey is PJGOULDMDYVBEM-XCDQDZBDSA-N. The full InChI is InChI=1S/C31H51N5O6S/c1-20(2)33-17-27(38)35-28(31(3,4)43(5,41)42)30(40)34-24(15-21-11-7-6-8-12-21)26(37)19-36-18-23-14-10-9-13-22(23)16-25(36)29(32)39/h6-8,11-12,20,22-26,28,33,37H,9-10,13-19H2,1-5H3,(H2,32,39)(H,34,40)(H,35,38)/t22?,23?,24-,25-,26+,28+/m0/s1.

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

(3S)-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 621.85 g/mol, XLogP of 0.75, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 142142489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).