(2S)-7-amino-2-[[2-[[(3S)-3-[2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoylamino]-4-(1H-indol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]heptanoic acid

C52H63N11O8 — CID 59785722

About (2S)-7-amino-2-[[2-[[(3S)-3-[2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoylamino]-4-(1H-indol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]heptanoic acid

(2S)-7-amino-2-[[2-[[(3S)-3-[2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoylamino]-4-(1H-indol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]heptanoic acid (PubChem CID 59785722) has the molecular formula C52H63N11O8 and a molecular weight of 970.14 g/mol. Its IUPAC name is (2S)-7-amino-2-[[2-[[(3S)-3-[2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoylamino]-4-(1H-indol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]heptanoic acid.

Molecular Properties

• Compound Name: (2S)-7-amino-2-[[2-[[(3S)-3-[2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoylamino]-4-(1H-indol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]heptanoic acid
• PubChem CID: 59785722
• Molecular Formula: C52H63N11O8
• Molecular Weight: 970.14 g/mol
• Exact Mass: 969.49
• IUPAC Name: (2S)-7-amino-2-[[2-[[(3S)-3-[2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoylamino]-4-(1H-indol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]heptanoic acid
• SMILES: CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(=O)NC(C)C(=O)N[C@H](CC(=O)NC(Cc1ccccc1)C(=O)N[C@@H](CCCCCN)C(=O)O)Cc1c[nH]c2ccccc12)c1ccc2ccccc2c1
• InChI: InChI=1S/C52H63N11O8/c1-31(54)47(65)62-44(26-39-29-55-30-57-39)50(68)63-46(36-21-20-34-15-8-9-16-35(34)24-36)51(69)58-32(2)48(66)59-38(25-37-28-56-41-18-11-10-17-40(37)41)27-45(64)60-43(23-33-13-5-3-6-14-33)49(67)61-42(52(70)71)19-7-4-12-22-53/h3,5-6,8-11,13-18,20-21,24,28-32,38,42-44,46,56H,4,7,12,19,22-23,25-27,53-54H2,1-2H3,(H,55,57)(H,58,69)(H,59,66)(H,60,64)(H,61,67)(H,62,65)(H,63,68)(H,70,71)/t31?,32?,38-,42-,43?,44?,46?/m0/s1
• InChIKey: GMZHIFWGAXOSOA-XMUGIFLLSA-N
• XLogP: 2.71
• TPSA: 308.41 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.14
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-7-amino-2-[[2-[[(3S)-3-[2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoylamino]-4-(1H-indol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]heptanoic acid?

The IUPAC name of (2S)-7-amino-2-[[2-[[(3S)-3-[2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoylamino]-4-(1H-indol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]heptanoic acid (CID 59785722) is (2S)-7-amino-2-[[2-[[(3S)-3-[2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoylamino]-4-(1H-indol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]heptanoic acid.

What is the SMILES notation for (2S)-7-amino-2-[[2-[[(3S)-3-[2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoylamino]-4-(1H-indol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]heptanoic acid?

The canonical SMILES for (2S)-7-amino-2-[[2-[[(3S)-3-[2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoylamino]-4-(1H-indol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]heptanoic acid is CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(=O)NC(C)C(=O)N[C@H](CC(=O)NC(Cc1ccccc1)C(=O)N[C@@H](CCCCCN)C(=O)O)Cc1c[nH]c2ccccc12)c1ccc2ccccc2c1.

What is the InChIKey of (2S)-7-amino-2-[[2-[[(3S)-3-[2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoylamino]-4-(1H-indol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]heptanoic acid?

The InChIKey is GMZHIFWGAXOSOA-XMUGIFLLSA-N. The full InChI is InChI=1S/C52H63N11O8/c1-31(54)47(65)62-44(26-39-29-55-30-57-39)50(68)63-46(36-21-20-34-15-8-9-16-35(34)24-36)51(69)58-32(2)48(66)59-38(25-37-28-56-41-18-11-10-17-40(37)41)27-45(64)60-43(23-33-13-5-3-6-14-33)49(67)61-42(52(70)71)19-7-4-12-22-53/h3,5-6,8-11,13-18,20-21,24,28-32,38,42-44,46,56H,4,7,12,19,22-23,25-27,53-54H2,1-2H3,(H,55,57)(H,58,69)(H,59,66)(H,60,64)(H,61,67)(H,62,65)(H,63,68)(H,70,71)/t31?,32?,38-,42-,43?,44?,46?/m0/s1.

What are the key properties of (2S)-7-amino-2-[[2-[[(3S)-3-[2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoylamino]-4-(1H-indol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]heptanoic acid?

(2S)-7-amino-2-[[2-[[(3S)-3-[2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoylamino]-4-(1H-indol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]heptanoic acid has a molecular weight of 970.14 g/mol, XLogP of 2.71, 26 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-amino-2-[[2-[[(3S)-3-[2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-2-naphthalen-2-ylacetyl]amino]propanoylamino]-4-(1H-indol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]heptanoic acid is sourced from PubChem (CID 59785722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).