(2S)-2-[[(2S,3S)-2-[[(4R)-3-[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid

C27H41N5O8S — CID 73354794

About (2S)-2-[[(2S,3S)-2-[[(4R)-3-[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid

(2S)-2-[[(2S,3S)-2-[[(4R)-3-[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid (PubChem CID 73354794) has the molecular formula C27H41N5O8S and a molecular weight of 595.72 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(4R)-3-[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(4R)-3-[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid
• PubChem CID: 73354794
• Molecular Formula: C27H41N5O8S
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.27
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(4R)-3-[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid
• SMILES: CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSCN1C(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O
• InChI: InChI=1S/C27H41N5O8S/c1-4-15(3)22(25(37)29-18(5-2)27(39)40)31-24(36)20-13-41-14-32(20)26(38)19(8-6-7-11-28)30-23(35)17-12-16(33)9-10-21(17)34/h9-10,12,15,18-20,22,33-34H,4-8,11,13-14,28H2,1-3H3,(H,29,37)(H,30,35)(H,31,36)(H,39,40)/t15-,18-,19-,20-,22-/m0/s1
• InChIKey: DIYAJKVRYNUFBW-BTAJCFKJSA-N
• XLogP: 0.74
• TPSA: 211.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(4R)-3-[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(4R)-3-[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid (CID 73354794) is (2S)-2-[[(2S,3S)-2-[[(4R)-3-[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(4R)-3-[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(4R)-3-[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid is CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSCN1C(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(4R)-3-[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid?

The InChIKey is DIYAJKVRYNUFBW-BTAJCFKJSA-N. The full InChI is InChI=1S/C27H41N5O8S/c1-4-15(3)22(25(37)29-18(5-2)27(39)40)31-24(36)20-13-41-14-32(20)26(38)19(8-6-7-11-28)30-23(35)17-12-16(33)9-10-21(17)34/h9-10,12,15,18-20,22,33-34H,4-8,11,13-14,28H2,1-3H3,(H,29,37)(H,30,35)(H,31,36)(H,39,40)/t15-,18-,19-,20-,22-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[(4R)-3-[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid?

(2S)-2-[[(2S,3S)-2-[[(4R)-3-[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid has a molecular weight of 595.72 g/mol, XLogP of 0.74, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(4R)-3-[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid is sourced from PubChem (CID 73354794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).