(2S)-2-[[(2S)-1-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

C23H37N7O11S — CID 10167990

About (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[(2S)-1-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 10167990) has the molecular formula C23H37N7O11S and a molecular weight of 619.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
• PubChem CID: 10167990
• Molecular Formula: C23H37N7O11S
• Molecular Weight: 619.65 g/mol
• Exact Mass: 619.23
• IUPAC Name: (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
• SMILES: C[C@H](N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C23H37N7O11S/c1-11(24)19(36)29-13(9-31)20(37)25-7-16(32)27-14(10-42)21(38)26-8-17(33)30-6-2-3-15(30)22(39)28-12(23(40)41)4-5-18(34)35/h11-15,31,42H,2-10,24H2,1H3,(H,25,37)(H,26,38)(H,27,32)(H,28,39)(H,29,36)(H,34,35)(H,40,41)/t11-,12-,13-,14-,15-/m0/s1
• InChIKey: YJHZWXCLIGUGEH-YTFOTSKYSA-N
• XLogP: -5.12
• TPSA: 286.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.65
LogP ≤ 5	-5.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 10167990) is (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is C[C@H](N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The InChIKey is YJHZWXCLIGUGEH-YTFOTSKYSA-N. The full InChI is InChI=1S/C23H37N7O11S/c1-11(24)19(36)29-13(9-31)20(37)25-7-16(32)27-14(10-42)21(38)26-8-17(33)30-6-2-3-15(30)22(39)28-12(23(40)41)4-5-18(34)35/h11-15,31,42H,2-10,24H2,1H3,(H,25,37)(H,26,38)(H,27,32)(H,28,39)(H,29,36)(H,34,35)(H,40,41)/t11-,12-,13-,14-,15-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

(2S)-2-[[(2S)-1-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 619.65 g/mol, XLogP of -5.12, 17 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 10167990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).