2-[[2-[3-(acetamidomethylsulfanyl)-2-[(2-amino-3-sulfanylpropyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

C24H37N5O5S3 — CID 20701014

About 2-[[2-[3-(acetamidomethylsulfanyl)-2-[(2-amino-3-sulfanylpropyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[3-(acetamidomethylsulfanyl)-2-[(2-amino-3-sulfanylpropyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20701014) has the molecular formula C24H37N5O5S3 and a molecular weight of 571.79 g/mol. Its IUPAC name is 2-[[2-[3-(acetamidomethylsulfanyl)-2-[(2-amino-3-sulfanylpropyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-(acetamidomethylsulfanyl)-2-[(2-amino-3-sulfanylpropyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 20701014
• Molecular Formula: C24H37N5O5S3
• Molecular Weight: 571.79 g/mol
• Exact Mass: 571.20
• IUPAC Name: 2-[[2-[3-(acetamidomethylsulfanyl)-2-[(2-amino-3-sulfanylpropyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C1Cc2ccccc2CN1C(=O)C(CSCNC(C)=O)NCC(N)CS)C(=O)O
• InChI: InChI=1S/C24H37N5O5S3/c1-15(30)27-14-37-13-20(26-10-18(25)12-35)23(32)29-11-17-6-4-3-5-16(17)9-21(29)22(31)28-19(24(33)34)7-8-36-2/h3-6,18-21,26,35H,7-14,25H2,1-2H3,(H,27,30)(H,28,31)(H,33,34)
• InChIKey: HEYWHAFSQZEZRQ-UHFFFAOYSA-N
• XLogP: 0.30
• TPSA: 153.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.79
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(acetamidomethylsulfanyl)-2-[(2-amino-3-sulfanylpropyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[3-(acetamidomethylsulfanyl)-2-[(2-amino-3-sulfanylpropyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 20701014) is 2-[[2-[3-(acetamidomethylsulfanyl)-2-[(2-amino-3-sulfanylpropyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[3-(acetamidomethylsulfanyl)-2-[(2-amino-3-sulfanylpropyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[3-(acetamidomethylsulfanyl)-2-[(2-amino-3-sulfanylpropyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C1Cc2ccccc2CN1C(=O)C(CSCNC(C)=O)NCC(N)CS)C(=O)O.

What is the InChIKey of 2-[[2-[3-(acetamidomethylsulfanyl)-2-[(2-amino-3-sulfanylpropyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is HEYWHAFSQZEZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O5S3/c1-15(30)27-14-37-13-20(26-10-18(25)12-35)23(32)29-11-17-6-4-3-5-16(17)9-21(29)22(31)28-19(24(33)34)7-8-36-2/h3-6,18-21,26,35H,7-14,25H2,1-2H3,(H,27,30)(H,28,31)(H,33,34).

What are the key properties of 2-[[2-[3-(acetamidomethylsulfanyl)-2-[(2-amino-3-sulfanylpropyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-[3-(acetamidomethylsulfanyl)-2-[(2-amino-3-sulfanylpropyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 571.79 g/mol, XLogP of 0.30, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-(acetamidomethylsulfanyl)-2-[(2-amino-3-sulfanylpropyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20701014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).