(2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]pentanamide

C64H70N12O6 — CID 87971221

About (2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]pentanamide

(2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]pentanamide (PubChem CID 87971221) has the molecular formula C64H70N12O6 and a molecular weight of 1103.34 g/mol. Its IUPAC name is (2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]pentanamide.

Molecular Properties

• Compound Name: (2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]pentanamide
• PubChem CID: 87971221
• Molecular Formula: C64H70N12O6
• Molecular Weight: 1103.34 g/mol
• Exact Mass: 1102.55
• IUPAC Name: (2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]pentanamide
• SMILES: NCCC[C@@](N)(C(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(CCCN)C(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@@](N)(CCCN)C(=O)Cc3c[nH]c4ccccc34)cc2)cc1
• InChI: InChI=1S/C64H70N12O6/c65-31-7-28-62(68,55(77)34-43-37-71-52-13-4-1-10-49(43)52)59(80)74-46-22-16-40(17-23-46)58(41-18-24-47(25-19-41)75-60(81)63(69,29-8-32-66)56(78)35-44-38-72-53-14-5-2-11-50(44)53)42-20-26-48(27-21-42)76-61(82)64(70,30-9-33-67)57(79)36-45-39-73-54-15-6-3-12-51(45)54/h1-6,10-27,37-39,58,71-73H,7-9,28-36,65-70H2,(H,74,80)(H,75,81)(H,76,82)/t62-,63-,64-/m1/s1
• InChIKey: IVDBHNRFGYPOQE-IIVRGTDNSA-N
• XLogP: 6.87
• TPSA: 342.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1103.34
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]pentanamide?

The IUPAC name of (2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]pentanamide (CID 87971221) is (2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]pentanamide.

What is the SMILES notation for (2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]pentanamide?

The canonical SMILES for (2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]pentanamide is NCCC[C@@](N)(C(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(CCCN)C(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@@](N)(CCCN)C(=O)Cc3c[nH]c4ccccc34)cc2)cc1.

What is the InChIKey of (2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]pentanamide?

The InChIKey is IVDBHNRFGYPOQE-IIVRGTDNSA-N. The full InChI is InChI=1S/C64H70N12O6/c65-31-7-28-62(68,55(77)34-43-37-71-52-13-4-1-10-49(43)52)59(80)74-46-22-16-40(17-23-46)58(41-18-24-47(25-19-41)75-60(81)63(69,29-8-32-66)56(78)35-44-38-72-53-14-5-2-11-50(44)53)42-20-26-48(27-21-42)76-61(82)64(70,30-9-33-67)57(79)36-45-39-73-54-15-6-3-12-51(45)54/h1-6,10-27,37-39,58,71-73H,7-9,28-36,65-70H2,(H,74,80)(H,75,81)(H,76,82)/t62-,63-,64-/m1/s1.

What are the key properties of (2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]pentanamide?

(2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]pentanamide has a molecular weight of 1103.34 g/mol, XLogP of 6.87, 27 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]pentanamide is sourced from PubChem (CID 87971221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).