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

C60H80FN11O18S — CID 123153665

About 5-[[6-[[1-amino-6-(3-methylbutanoylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-methoxyphenyl)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-(3-methylbutanoylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 123153665) has the molecular formula C60H80FN11O18S and a molecular weight of 1294.42 g/mol. Its IUPAC name is 5-[[6-[[1-amino-6-(3-methylbutanoylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-methoxyphenyl)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-(3-methylbutanoylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 123153665
• Molecular Formula: C60H80FN11O18S
• Molecular Weight: 1294.42 g/mol
• Exact Mass: 1293.54
• IUPAC Name: 5-[[6-[[1-amino-6-(3-methylbutanoylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: COc1ccc(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)CC(C)C)C(N)=O)cc1
• InChI: InChI=1S/C60H80FN11O18S/c1-35(2)28-50(74)63-26-10-8-16-43(55(62)82)67-49(73)17-5-4-9-27-64-56(83)44(22-24-52(76)77)69-59(86)47(31-37-33-65-42-15-7-6-14-41(37)42)71-58(85)46(30-36-12-11-13-38(61)29-36)68-51(75)34-66-57(84)45(23-25-53(78)79)70-60(87)48(32-54(80)81)72-91(88,89)40-20-18-39(90-3)19-21-40/h6-7,11-15,18-21,29,33,35,43-48,65,72H,4-5,8-10,16-17,22-28,30-32,34H2,1-3H3,(H2,62,82)(H,63,74)(H,64,83)(H,66,84)(H,67,73)(H,68,75)(H,69,86)(H,70,87)(H,71,85)(H,76,77)(H,78,79)(H,80,81)
• InChIKey: YNRIOIUNIFZDFX-UHFFFAOYSA-N
• XLogP: 0.69
• TPSA: 458.98 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 42
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1294.42
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

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-(3-methylbutanoylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-methoxyphenyl)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-(3-methylbutanoylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (CID 123153665) is 5-[[6-[[1-amino-6-(3-methylbutanoylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-methoxyphenyl)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-(3-methylbutanoylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-methoxyphenyl)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-(3-methylbutanoylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is COc1ccc(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)CC(C)C)C(N)=O)cc1.

What is the InChIKey of 5-[[6-[[1-amino-6-(3-methylbutanoylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-methoxyphenyl)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 YNRIOIUNIFZDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H80FN11O18S/c1-35(2)28-50(74)63-26-10-8-16-43(55(62)82)67-49(73)17-5-4-9-27-64-56(83)44(22-24-52(76)77)69-59(86)47(31-37-33-65-42-15-7-6-14-41(37)42)71-58(85)46(30-36-12-11-13-38(61)29-36)68-51(75)34-66-57(84)45(23-25-53(78)79)70-60(87)48(32-54(80)81)72-91(88,89)40-20-18-39(90-3)19-21-40/h6-7,11-15,18-21,29,33,35,43-48,65,72H,4-5,8-10,16-17,22-28,30-32,34H2,1-3H3,(H2,62,82)(H,63,74)(H,64,83)(H,66,84)(H,67,73)(H,68,75)(H,69,86)(H,70,87)(H,71,85)(H,76,77)(H,78,79)(H,80,81).

What are the key properties of 5-[[6-[[1-amino-6-(3-methylbutanoylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-methoxyphenyl)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-(3-methylbutanoylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-methoxyphenyl)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 1294.42 g/mol, XLogP of 0.69, 42 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[[1-amino-6-(3-methylbutanoylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[4-carboxy-2-[[3-carboxy-2-[(4-methoxyphenyl)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 123153665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).