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

C57H73N11O12S2 — CID 72978217

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

2-[[2-[[2-[[6-amino-2-[[2-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 72978217) has the molecular formula C57H73N11O12S2 and a molecular weight of 1168.41 g/mol. Its IUPAC name is 2-[[2-[[2-[[6-amino-2-[[2-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[6-amino-2-[[2-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 72978217
• Molecular Formula: C57H73N11O12S2
• Molecular Weight: 1168.41 g/mol
• Exact Mass: 1167.49
• IUPAC Name: 2-[[2-[[2-[[6-amino-2-[[2-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CS)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)O)C(C)O
• InChI: InChI=1S/C57H73N11O12S2/c1-32(61-52(74)43(26-34-13-5-3-6-14-34)64-55(77)46(30-81)66-50(72)40(59)25-36-20-22-38(70)23-21-36)49(71)63-45(28-37-29-60-41-18-10-9-17-39(37)41)54(76)62-42(19-11-12-24-58)51(73)68-48(33(2)69)56(78)65-44(27-35-15-7-4-8-16-35)53(75)67-47(31-82)57(79)80/h3-10,13-18,20-23,29,32-33,40,42-48,60,69-70,81-82H,11-12,19,24-28,30-31,58-59H2,1-2H3,(H,61,74)(H,62,76)(H,63,71)(H,64,77)(H,65,78)(H,66,72)(H,67,75)(H,68,73)(H,79,80)
• InChIKey: KBSJPLZYMILRCA-UHFFFAOYSA-N
• XLogP: -0.18
• TPSA: 378.39 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.41
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of 2-[[2-[[2-[[6-amino-2-[[2-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid (CID 72978217) is 2-[[2-[[2-[[6-amino-2-[[2-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[[6-amino-2-[[2-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid is CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CS)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)O)C(C)O.

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

The InChIKey is KBSJPLZYMILRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H73N11O12S2/c1-32(61-52(74)43(26-34-13-5-3-6-14-34)64-55(77)46(30-81)66-50(72)40(59)25-36-20-22-38(70)23-21-36)49(71)63-45(28-37-29-60-41-18-10-9-17-39(37)41)54(76)62-42(19-11-12-24-58)51(73)68-48(33(2)69)56(78)65-44(27-35-15-7-4-8-16-35)53(75)67-47(31-82)57(79)80/h3-10,13-18,20-23,29,32-33,40,42-48,60,69-70,81-82H,11-12,19,24-28,30-31,58-59H2,1-2H3,(H,61,74)(H,62,76)(H,63,71)(H,64,77)(H,65,78)(H,66,72)(H,67,75)(H,68,73)(H,79,80).

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

2-[[2-[[2-[[6-amino-2-[[2-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 1168.41 g/mol, XLogP of -0.18, 32 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[6-amino-2-[[2-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 72978217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).