5-[[6-[[1-amino-6-(naphthalene-2-carbonylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

C68H82FN11O17S — CID 123778497

About 5-[[6-[[1-amino-6-(naphthalene-2-carbonylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

5-[[6-[[1-amino-6-(naphthalene-2-carbonylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 123778497) has the molecular formula C68H82FN11O17S and a molecular weight of 1376.53 g/mol. Its IUPAC name is 5-[[6-[[1-amino-6-(naphthalene-2-carbonylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[6-[[1-amino-6-(naphthalene-2-carbonylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 123778497
• Molecular Formula: C68H82FN11O17S
• Molecular Weight: 1376.53 g/mol
• Exact Mass: 1375.56
• IUPAC Name: 5-[[6-[[1-amino-6-(naphthalene-2-carbonylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)c1ccc(S(=O)(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(Cc2cccc(F)c2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCC(=O)O)C(=O)NCCCCCC(=O)NC(CCCCNC(=O)c2ccc3ccccc3c2)C(N)=O)cc1
• InChI: InChI=1S/C68H82FN11O17S/c1-40(2)42-23-25-48(26-24-42)98(96,97)80-56(37-61(87)88)68(95)78-53(28-30-60(85)86)65(92)74-39-58(82)76-54(34-41-13-12-16-47(69)33-41)66(93)79-55(36-46-38-73-50-18-8-7-17-49(46)50)67(94)77-52(27-29-59(83)84)64(91)72-31-10-3-4-20-57(81)75-51(62(70)89)19-9-11-32-71-63(90)45-22-21-43-14-5-6-15-44(43)35-45/h5-8,12-18,21-26,33,35,38,40,51-56,73,80H,3-4,9-11,19-20,27-32,34,36-37,39H2,1-2H3,(H2,70,89)(H,71,90)(H,72,91)(H,74,92)(H,75,81)(H,76,82)(H,77,94)(H,78,95)(H,79,93)(H,83,84)(H,85,86)(H,87,88)
• InChIKey: KJJHWQJYELFFHB-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 449.75 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 41
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1376.53
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[1-amino-6-(naphthalene-2-carbonylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[6-[[1-amino-6-(naphthalene-2-carbonylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (CID 123778497) is 5-[[6-[[1-amino-6-(naphthalene-2-carbonylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[6-[[1-amino-6-(naphthalene-2-carbonylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[6-[[1-amino-6-(naphthalene-2-carbonylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is CC(C)c1ccc(S(=O)(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(Cc2cccc(F)c2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCC(=O)O)C(=O)NCCCCCC(=O)NC(CCCCNC(=O)c2ccc3ccccc3c2)C(N)=O)cc1.

What is the InChIKey of 5-[[6-[[1-amino-6-(naphthalene-2-carbonylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is KJJHWQJYELFFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H82FN11O17S/c1-40(2)42-23-25-48(26-24-42)98(96,97)80-56(37-61(87)88)68(95)78-53(28-30-60(85)86)65(92)74-39-58(82)76-54(34-41-13-12-16-47(69)33-41)66(93)79-55(36-46-38-73-50-18-8-7-17-49(46)50)67(94)77-52(27-29-59(83)84)64(91)72-31-10-3-4-20-57(81)75-51(62(70)89)19-9-11-32-71-63(90)45-22-21-43-14-5-6-15-44(43)35-45/h5-8,12-18,21-26,33,35,38,40,51-56,73,80H,3-4,9-11,19-20,27-32,34,36-37,39H2,1-2H3,(H2,70,89)(H,71,90)(H,72,91)(H,74,92)(H,75,81)(H,76,82)(H,77,94)(H,78,95)(H,79,93)(H,83,84)(H,85,86)(H,87,88).

What are the key properties of 5-[[6-[[1-amino-6-(naphthalene-2-carbonylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

5-[[6-[[1-amino-6-(naphthalene-2-carbonylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1376.53 g/mol, XLogP of 3.22, 41 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[[1-amino-6-(naphthalene-2-carbonylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123778497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).