(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide

C57H59N9O6 — CID 155204128

About (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide (PubChem CID 155204128) has the molecular formula C57H59N9O6 and a molecular weight of 966.16 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide
• PubChem CID: 155204128
• Molecular Formula: C57H59N9O6
• Molecular Weight: 966.16 g/mol
• Exact Mass: 965.46
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide
• SMILES: NC(=O)[C@H](CCCCNc1ccc2ccccc2n1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](N)Cc1ccc(O)cc1
• InChI: InChI=1S/C57H59N9O6/c58-45(31-37-22-26-43(67)27-23-37)54(69)64-50(33-38-21-24-39-14-4-5-16-41(39)30-38)56(71)66-51(34-42-35-61-47-19-9-7-17-44(42)47)57(72)65-49(32-36-12-2-1-3-13-36)55(70)63-48(53(59)68)20-10-11-29-60-52-28-25-40-15-6-8-18-46(40)62-52/h1-9,12-19,21-28,30,35,45,48-51,61,67H,10-11,20,29,31-34,58H2,(H2,59,68)(H,60,62)(H,63,70)(H,64,69)(H,65,72)(H,66,71)/t45-,48+,49-,50-,51+/m1/s1
• InChIKey: GHKBAWQYHVCZSH-NNZSANEUSA-N
• XLogP: 5.88
• TPSA: 246.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.16
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	9
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)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide (CID 155204128) is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide is NC(=O)[C@H](CCCCNc1ccc2ccccc2n1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](N)Cc1ccc(O)cc1.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide?

The InChIKey is GHKBAWQYHVCZSH-NNZSANEUSA-N. The full InChI is InChI=1S/C57H59N9O6/c58-45(31-37-22-26-43(67)27-23-37)54(69)64-50(33-38-21-24-39-14-4-5-16-41(39)30-38)56(71)66-51(34-42-35-61-47-19-9-7-17-44(42)47)57(72)65-49(32-36-12-2-1-3-13-36)55(70)63-48(53(59)68)20-10-11-29-60-52-28-25-40-15-6-8-18-46(40)62-52/h1-9,12-19,21-28,30,35,45,48-51,61,67H,10-11,20,29,31-34,58H2,(H2,59,68)(H,60,62)(H,63,70)(H,64,69)(H,65,72)(H,66,71)/t45-,48+,49-,50-,51+/m1/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide?

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide has a molecular weight of 966.16 g/mol, XLogP of 5.88, 23 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(quinolin-2-ylamino)hexanamide is sourced from PubChem (CID 155204128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).