(3S)-3-[[2-[[(2R)-6-(diaminomethylideneamino)-2-[[2-(1,2,5-dithiazepan-5-yl)acetyl]amino]hexanoyl]amino]acetyl]amino]-4-oxo-4-(2-sulfanylethylamino)butanoic acid

C21H38N8O6S3 — CID 53231456

About (3S)-3-[[2-[[(2R)-6-(diaminomethylideneamino)-2-[[2-(1,2,5-dithiazepan-5-yl)acetyl]amino]hexanoyl]amino]acetyl]amino]-4-oxo-4-(2-sulfanylethylamino)butanoic acid

(3S)-3-[[2-[[(2R)-6-(diaminomethylideneamino)-2-[[2-(1,2,5-dithiazepan-5-yl)acetyl]amino]hexanoyl]amino]acetyl]amino]-4-oxo-4-(2-sulfanylethylamino)butanoic acid (PubChem CID 53231456) has the molecular formula C21H38N8O6S3 and a molecular weight of 594.79 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2R)-6-(diaminomethylideneamino)-2-[[2-(1,2,5-dithiazepan-5-yl)acetyl]amino]hexanoyl]amino]acetyl]amino]-4-oxo-4-(2-sulfanylethylamino)butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[(2R)-6-(diaminomethylideneamino)-2-[[2-(1,2,5-dithiazepan-5-yl)acetyl]amino]hexanoyl]amino]acetyl]amino]-4-oxo-4-(2-sulfanylethylamino)butanoic acid
• PubChem CID: 53231456
• Molecular Formula: C21H38N8O6S3
• Molecular Weight: 594.79 g/mol
• Exact Mass: 594.21
• IUPAC Name: (3S)-3-[[2-[[(2R)-6-(diaminomethylideneamino)-2-[[2-(1,2,5-dithiazepan-5-yl)acetyl]amino]hexanoyl]amino]acetyl]amino]-4-oxo-4-(2-sulfanylethylamino)butanoic acid
• SMILES: NC(N)=NCCCC[C@@H](NC(=O)CN1CCSSCC1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCS
• InChI: InChI=1S/C21H38N8O6S3/c22-21(23)25-4-2-1-3-14(27-17(31)13-29-6-9-37-38-10-7-29)19(34)26-12-16(30)28-15(11-18(32)33)20(35)24-5-8-36/h14-15,36H,1-13H2,(H,24,35)(H,26,34)(H,27,31)(H,28,30)(H,32,33)(H4,22,23,25)/t14-,15+/m1/s1
• InChIKey: WHDOZJHYDCOMQI-CABCVRRESA-N
• XLogP: -2.27
• TPSA: 221.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.79
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[(2R)-6-(diaminomethylideneamino)-2-[[2-(1,2,5-dithiazepan-5-yl)acetyl]amino]hexanoyl]amino]acetyl]amino]-4-oxo-4-(2-sulfanylethylamino)butanoic acid?

The IUPAC name of (3S)-3-[[2-[[(2R)-6-(diaminomethylideneamino)-2-[[2-(1,2,5-dithiazepan-5-yl)acetyl]amino]hexanoyl]amino]acetyl]amino]-4-oxo-4-(2-sulfanylethylamino)butanoic acid (CID 53231456) is (3S)-3-[[2-[[(2R)-6-(diaminomethylideneamino)-2-[[2-(1,2,5-dithiazepan-5-yl)acetyl]amino]hexanoyl]amino]acetyl]amino]-4-oxo-4-(2-sulfanylethylamino)butanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[(2R)-6-(diaminomethylideneamino)-2-[[2-(1,2,5-dithiazepan-5-yl)acetyl]amino]hexanoyl]amino]acetyl]amino]-4-oxo-4-(2-sulfanylethylamino)butanoic acid?

The canonical SMILES for (3S)-3-[[2-[[(2R)-6-(diaminomethylideneamino)-2-[[2-(1,2,5-dithiazepan-5-yl)acetyl]amino]hexanoyl]amino]acetyl]amino]-4-oxo-4-(2-sulfanylethylamino)butanoic acid is NC(N)=NCCCC[C@@H](NC(=O)CN1CCSSCC1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCS.

What is the InChIKey of (3S)-3-[[2-[[(2R)-6-(diaminomethylideneamino)-2-[[2-(1,2,5-dithiazepan-5-yl)acetyl]amino]hexanoyl]amino]acetyl]amino]-4-oxo-4-(2-sulfanylethylamino)butanoic acid?

The InChIKey is WHDOZJHYDCOMQI-CABCVRRESA-N. The full InChI is InChI=1S/C21H38N8O6S3/c22-21(23)25-4-2-1-3-14(27-17(31)13-29-6-9-37-38-10-7-29)19(34)26-12-16(30)28-15(11-18(32)33)20(35)24-5-8-36/h14-15,36H,1-13H2,(H,24,35)(H,26,34)(H,27,31)(H,28,30)(H,32,33)(H4,22,23,25)/t14-,15+/m1/s1.

What are the key properties of (3S)-3-[[2-[[(2R)-6-(diaminomethylideneamino)-2-[[2-(1,2,5-dithiazepan-5-yl)acetyl]amino]hexanoyl]amino]acetyl]amino]-4-oxo-4-(2-sulfanylethylamino)butanoic acid?

(3S)-3-[[2-[[(2R)-6-(diaminomethylideneamino)-2-[[2-(1,2,5-dithiazepan-5-yl)acetyl]amino]hexanoyl]amino]acetyl]amino]-4-oxo-4-(2-sulfanylethylamino)butanoic acid has a molecular weight of 594.79 g/mol, XLogP of -2.27, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[(2R)-6-(diaminomethylideneamino)-2-[[2-(1,2,5-dithiazepan-5-yl)acetyl]amino]hexanoyl]amino]acetyl]amino]-4-oxo-4-(2-sulfanylethylamino)butanoic acid is sourced from PubChem (CID 53231456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).