(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(undecanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C59H83N11O7 — CID 11542626

About (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(undecanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(undecanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 11542626) has the molecular formula C59H83N11O7 and a molecular weight of 1058.38 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(undecanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(undecanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 11542626
• Molecular Formula: C59H83N11O7
• Molecular Weight: 1058.38 g/mol
• Exact Mass: 1057.65
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(undecanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C59H83N11O7/c1-2-3-4-5-6-7-8-12-31-53(71)65-47(28-17-19-32-60)55(73)68-50(35-40-22-10-9-11-23-40)57(75)66-48(29-18-20-33-61)56(74)69-51(37-42-39-64-46-27-16-14-25-44(42)46)59(77)70-34-21-30-52(70)58(76)67-49(54(62)72)36-41-38-63-45-26-15-13-24-43(41)45/h9-11,13-16,22-27,38-39,47-52,63-64H,2-8,12,17-21,28-37,60-61H2,1H3,(H2,62,72)(H,65,71)(H,66,75)(H,67,76)(H,68,73)(H,69,74)/t47-,48-,49-,50-,51-,52-/m0/s1
• InChIKey: HZMBIKGKELBSLN-UTEXNEJUSA-N
• XLogP: 5.37
• TPSA: 292.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 34
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.38
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(undecanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(undecanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 11542626) is (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(undecanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(undecanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(undecanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(undecanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is HZMBIKGKELBSLN-UTEXNEJUSA-N. The full InChI is InChI=1S/C59H83N11O7/c1-2-3-4-5-6-7-8-12-31-53(71)65-47(28-17-19-32-60)55(73)68-50(35-40-22-10-9-11-23-40)57(75)66-48(29-18-20-33-61)56(74)69-51(37-42-39-64-46-27-16-14-25-44(42)46)59(77)70-34-21-30-52(70)58(76)67-49(54(62)72)36-41-38-63-45-26-15-13-24-43(41)45/h9-11,13-16,22-27,38-39,47-52,63-64H,2-8,12,17-21,28-37,60-61H2,1H3,(H2,62,72)(H,65,71)(H,66,75)(H,67,76)(H,68,73)(H,69,74)/t47-,48-,49-,50-,51-,52-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(undecanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(undecanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1058.38 g/mol, XLogP of 5.37, 34 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(undecanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11542626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).