(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]pyrrolidine-2-carboxamide

C43H46N8O5 — CID 173062552

About (2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 173062552) has the molecular formula C43H46N8O5 and a molecular weight of 754.89 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 173062552
• Molecular Formula: C43H46N8O5
• Molecular Weight: 754.89 g/mol
• Exact Mass: 754.36
• IUPAC Name: (2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: O=C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C43H46N8O5/c52-25-29(19-26-22-45-33-12-4-1-9-30(26)33)48-42(55)39-16-8-18-51(39)43(56)38(21-28-24-47-35-14-6-3-11-32(28)35)50-41(54)37(49-40(53)36-15-7-17-44-36)20-27-23-46-34-13-5-2-10-31(27)34/h1-6,9-14,22-25,29,36-39,44-47H,7-8,15-21H2,(H,48,55)(H,49,53)(H,50,54)/t29-,36-,37-,38-,39-/m0/s1
• InChIKey: RSBMMSFKAXMYRS-HVXDCEFMSA-N
• XLogP: 3.55
• TPSA: 184.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.89
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 173062552) is (2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]pyrrolidine-2-carboxamide is O=C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1.

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

The InChIKey is RSBMMSFKAXMYRS-HVXDCEFMSA-N. The full InChI is InChI=1S/C43H46N8O5/c52-25-29(19-26-22-45-33-12-4-1-9-30(26)33)48-42(55)39-16-8-18-51(39)43(56)38(21-28-24-47-35-14-6-3-11-32(28)35)50-41(54)37(49-40(53)36-15-7-17-44-36)20-27-23-46-34-13-5-2-10-31(27)34/h1-6,9-14,22-25,29,36-39,44-47H,7-8,15-21H2,(H,48,55)(H,49,53)(H,50,54)/t29-,36-,37-,38-,39-/m0/s1.

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

(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 754.89 g/mol, XLogP of 3.55, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 173062552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).