(2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-2-oxobutyl]-benzylcarbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide

C43H55N7O6 — CID 158885985

About (2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-2-oxobutyl]-benzylcarbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide

(2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-2-oxobutyl]-benzylcarbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide (PubChem CID 158885985) has the molecular formula C43H55N7O6 and a molecular weight of 765.96 g/mol. Its IUPAC name is (2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-2-oxobutyl]-benzylcarbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide.

Molecular Properties

• Compound Name: (2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-2-oxobutyl]-benzylcarbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide
• PubChem CID: 158885985
• Molecular Formula: C43H55N7O6
• Molecular Weight: 765.96 g/mol
• Exact Mass: 765.42
• IUPAC Name: (2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-2-oxobutyl]-benzylcarbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide
• SMILES: C[C@H](N)C(=O)CN(Cc1ccccc1)C(=O)N[C@@H](C)C(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)C[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C43H55N7O6/c1-28(45)40(53)27-50(26-31-15-7-4-8-16-31)43(56)48-29(2)38(51)24-33(22-34-25-47-36-19-10-9-18-35(34)36)42(55)49-37(21-30-13-5-3-6-14-30)39(52)23-32(41(46)54)17-11-12-20-44/h3-10,13-16,18-19,25,28-29,32-33,37,47H,11-12,17,20-24,26-27,44-45H2,1-2H3,(H2,46,54)(H,48,56)(H,49,55)/t28-,29-,32+,33+,37+/m0/s1
• InChIKey: JDQFFGQOGAOWGK-BKBLQNBOSA-N
• XLogP: 3.72
• TPSA: 223.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.96
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-2-oxobutyl]-benzylcarbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide?

The IUPAC name of (2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-2-oxobutyl]-benzylcarbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide (CID 158885985) is (2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-2-oxobutyl]-benzylcarbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide.

What is the SMILES notation for (2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-2-oxobutyl]-benzylcarbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide?

The canonical SMILES for (2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-2-oxobutyl]-benzylcarbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide is C[C@H](N)C(=O)CN(Cc1ccccc1)C(=O)N[C@@H](C)C(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)C[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-2-oxobutyl]-benzylcarbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide?

The InChIKey is JDQFFGQOGAOWGK-BKBLQNBOSA-N. The full InChI is InChI=1S/C43H55N7O6/c1-28(45)40(53)27-50(26-31-15-7-4-8-16-31)43(56)48-29(2)38(51)24-33(22-34-25-47-36-19-10-9-18-35(34)36)42(55)49-37(21-30-13-5-3-6-14-30)39(52)23-32(41(46)54)17-11-12-20-44/h3-10,13-16,18-19,25,28-29,32-33,37,47H,11-12,17,20-24,26-27,44-45H2,1-2H3,(H2,46,54)(H,48,56)(H,49,55)/t28-,29-,32+,33+,37+/m0/s1.

What are the key properties of (2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-2-oxobutyl]-benzylcarbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide?

(2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-2-oxobutyl]-benzylcarbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide has a molecular weight of 765.96 g/mol, XLogP of 3.72, 23 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-2-oxobutyl]-benzylcarbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 158885985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).