5-[[6-[[1-amino-1-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]hexan-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

C63H75F4N11O18S — CID 123549294

About 5-[[6-[[1-amino-1-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]hexan-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-1-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]hexan-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 123549294) has the molecular formula C63H75F4N11O18S and a molecular weight of 1382.41 g/mol. Its IUPAC name is 5-[[6-[[1-amino-1-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]hexan-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-1-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]hexan-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: 123549294
• Molecular Formula: C63H75F4N11O18S
• Molecular Weight: 1382.41 g/mol
• Exact Mass: 1381.49
• IUPAC Name: 5-[[6-[[1-amino-1-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]hexan-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)c2ccc(C(F)(F)F)cc2)C(N)=O)cc1
• InChI: InChI=1S/C63H75F4N11O18S/c1-96-41-20-22-42(23-21-41)97(94,95)78-50(33-55(85)86)62(93)76-47(25-27-54(83)84)59(90)72-35-52(80)74-48(31-36-10-9-11-40(64)30-36)60(91)77-49(32-38-34-71-44-13-5-4-12-43(38)44)61(92)75-46(24-26-53(81)82)58(89)70-28-7-2-3-15-51(79)73-45(56(68)87)14-6-8-29-69-57(88)37-16-18-39(19-17-37)63(65,66)67/h4-5,9-13,16-23,30,34,45-50,71,78H,2-3,6-8,14-15,24-29,31-33,35H2,1H3,(H2,68,87)(H,69,88)(H,70,89)(H,72,90)(H,73,79)(H,74,80)(H,75,92)(H,76,93)(H,77,91)(H,81,82)(H,83,84)(H,85,86)
• InChIKey: NOUITMPJNINNTM-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 458.98 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 41
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1382.41
LogP ≤ 5	1.97
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-1-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]hexan-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-1-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]hexan-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 123549294) is 5-[[6-[[1-amino-1-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]hexan-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-1-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]hexan-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-1-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]hexan-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)c2ccc(C(F)(F)F)cc2)C(N)=O)cc1.

What is the InChIKey of 5-[[6-[[1-amino-1-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]hexan-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 NOUITMPJNINNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H75F4N11O18S/c1-96-41-20-22-42(23-21-41)97(94,95)78-50(33-55(85)86)62(93)76-47(25-27-54(83)84)59(90)72-35-52(80)74-48(31-36-10-9-11-40(64)30-36)60(91)77-49(32-38-34-71-44-13-5-4-12-43(38)44)61(92)75-46(24-26-53(81)82)58(89)70-28-7-2-3-15-51(79)73-45(56(68)87)14-6-8-29-69-57(88)37-16-18-39(19-17-37)63(65,66)67/h4-5,9-13,16-23,30,34,45-50,71,78H,2-3,6-8,14-15,24-29,31-33,35H2,1H3,(H2,68,87)(H,69,88)(H,70,89)(H,72,90)(H,73,79)(H,74,80)(H,75,92)(H,76,93)(H,77,91)(H,81,82)(H,83,84)(H,85,86).

What are the key properties of 5-[[6-[[1-amino-1-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]hexan-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-1-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]hexan-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 1382.41 g/mol, XLogP of 1.97, 41 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[[1-amino-1-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]hexan-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 123549294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).