(2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

C23H34N4O4S3 — CID 59936288

About (2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 59936288) has the molecular formula C23H34N4O4S3 and a molecular weight of 526.75 g/mol. Its IUPAC name is (2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 59936288
• Molecular Formula: C23H34N4O4S3
• Molecular Weight: 526.75 g/mol
• Exact Mass: 526.17
• IUPAC Name: (2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H]1NC[C@@H](N)CSSC1(C)C)C(=O)O
• InChI: InChI=1S/C23H34N4O4S3/c1-23(2)19(25-11-16(24)13-33-34-23)21(29)27-12-15-7-5-4-6-14(15)10-18(27)20(28)26-17(22(30)31)8-9-32-3/h4-7,16-19,25H,8-13,24H2,1-3H3,(H,26,28)(H,30,31)/t16-,17+,18+,19-/m1/s1
• InChIKey: KRVAFWGTEPTYOO-YDZRNGNQSA-N
• XLogP: 1.72
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.75
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 59936288) is (2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H]1NC[C@@H](N)CSSC1(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is KRVAFWGTEPTYOO-YDZRNGNQSA-N. The full InChI is InChI=1S/C23H34N4O4S3/c1-23(2)19(25-11-16(24)13-33-34-23)21(29)27-12-15-7-5-4-6-14(15)10-18(27)20(28)26-17(22(30)31)8-9-32-3/h4-7,16-19,25H,8-13,24H2,1-3H3,(H,26,28)(H,30,31)/t16-,17+,18+,19-/m1/s1.

What are the key properties of (2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 526.75 g/mol, XLogP of 1.72, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 59936288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).