(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid

C36H50N8O9S2 — CID 175696459

About (2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 175696459) has the molecular formula C36H50N8O9S2 and a molecular weight of 802.98 g/mol. Its IUPAC name is (2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 175696459
• Molecular Formula: C36H50N8O9S2
• Molecular Weight: 802.98 g/mol
• Exact Mass: 802.31
• IUPAC Name: (2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CS)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C36H50N8O9S2/c1-19(45)30(35(51)43-29(18-55)36(52)53)44-32(48)26(8-4-5-13-37)40-34(50)28(15-21-16-39-25-7-3-2-6-23(21)25)42-33(49)27(41-31(47)24(38)17-54)14-20-9-11-22(46)12-10-20/h2-3,6-7,9-12,16,19,24,26-30,39,45-46,54-55H,4-5,8,13-15,17-18,37-38H2,1H3,(H,40,50)(H,41,47)(H,42,49)(H,43,51)(H,44,48)(H,52,53)/t19-,24-,26+,27+,28-,29+,30+/m1/s1
• InChIKey: UNFIYMQAFHLHMZ-XUAZPBCDSA-N
• XLogP: -1.14
• TPSA: 291.09 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.98
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

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 (2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid (CID 175696459) is (2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CS)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is UNFIYMQAFHLHMZ-XUAZPBCDSA-N. The full InChI is InChI=1S/C36H50N8O9S2/c1-19(45)30(35(51)43-29(18-55)36(52)53)44-32(48)26(8-4-5-13-37)40-34(50)28(15-21-16-39-25-7-3-2-6-23(21)25)42-33(49)27(41-31(47)24(38)17-54)14-20-9-11-22(46)12-10-20/h2-3,6-7,9-12,16,19,24,26-30,39,45-46,54-55H,4-5,8,13-15,17-18,37-38H2,1H3,(H,40,50)(H,41,47)(H,42,49)(H,43,51)(H,44,48)(H,52,53)/t19-,24-,26+,27+,28-,29+,30+/m1/s1.

What are the key properties of (2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 802.98 g/mol, XLogP of -1.14, 22 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175696459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).