(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid

C43H58N10O12S2 — CID 10213354

About (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid

(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 10213354) has the molecular formula C43H58N10O12S2 and a molecular weight of 971.13 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
• PubChem CID: 10213354
• Molecular Formula: C43H58N10O12S2
• Molecular Weight: 971.13 g/mol
• Exact Mass: 970.37
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)C(NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)O
• InChI: InChI=1S/C43H58N10O12S2/c1-21(47-40(61)33(20-67)52-42(63)35(23(3)54)53-38(59)29-9-6-14-44-29)36(57)50-30(15-24-10-12-26(55)13-11-24)37(58)46-18-34(56)49-31(16-25-17-45-28-8-5-4-7-27(25)28)39(60)51-32(19-66)41(62)48-22(2)43(64)65/h4-5,7-8,10-13,17,21-23,29-33,35,44-45,54-55,66-67H,6,9,14-16,18-20H2,1-3H3,(H,46,58)(H,47,61)(H,48,62)(H,49,56)(H,50,57)(H,51,60)(H,52,63)(H,53,59)(H,64,65)/t21-,22-,23+,29-,30-,31-,32-,33-,35?/m0/s1
• InChIKey: VBOCUDVCQHFBPA-TXBWFGLLSA-N
• XLogP: -2.71
• TPSA: 338.38 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.13
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid (CID 10213354) is (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)C(NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

The InChIKey is VBOCUDVCQHFBPA-TXBWFGLLSA-N. The full InChI is InChI=1S/C43H58N10O12S2/c1-21(47-40(61)33(20-67)52-42(63)35(23(3)54)53-38(59)29-9-6-14-44-29)36(57)50-30(15-24-10-12-26(55)13-11-24)37(58)46-18-34(56)49-31(16-25-17-45-28-8-5-4-7-27(25)28)39(60)51-32(19-66)41(62)48-22(2)43(64)65/h4-5,7-8,10-13,17,21-23,29-33,35,44-45,54-55,66-67H,6,9,14-16,18-20H2,1-3H3,(H,46,58)(H,47,61)(H,48,62)(H,49,56)(H,50,57)(H,51,60)(H,52,63)(H,53,59)(H,64,65)/t21-,22-,23+,29-,30-,31-,32-,33-,35?/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 971.13 g/mol, XLogP of -2.71, 24 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 10213354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).