(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid

C22H41N7O8S — CID 175913734

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 175913734) has the molecular formula C22H41N7O8S and a molecular weight of 563.68 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 175913734
• Molecular Formula: C22H41N7O8S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.27
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C22H41N7O8S/c1-11(2)7-14(27-21(35)16(10-38)29-18(32)12(24)8-17(25)31)20(34)26-13(5-3-4-6-23)19(33)28-15(9-30)22(36)37/h11-16,30,38H,3-10,23-24H2,1-2H3,(H2,25,31)(H,26,34)(H,27,35)(H,28,33)(H,29,32)(H,36,37)/t12-,13-,14-,15-,16-/m0/s1
• InChIKey: NBLXYLPLUMCNKP-QXKUPLGCSA-N
• XLogP: -3.69
• TPSA: 269.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	-3.69
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (CID 175913734) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid is CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is NBLXYLPLUMCNKP-QXKUPLGCSA-N. The full InChI is InChI=1S/C22H41N7O8S/c1-11(2)7-14(27-21(35)16(10-38)29-18(32)12(24)8-17(25)31)20(34)26-13(5-3-4-6-23)19(33)28-15(9-30)22(36)37/h11-16,30,38H,3-10,23-24H2,1-2H3,(H2,25,31)(H,26,34)(H,27,35)(H,28,33)(H,29,32)(H,36,37)/t12-,13-,14-,15-,16-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 563.68 g/mol, XLogP of -3.69, 19 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175913734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).