5-[[6-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[2-[[2-[(4-bromophenyl)sulfonylamino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

C62H75BrFN11O17S — CID 123940369

About 5-[[6-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[2-[[2-[(4-bromophenyl)sulfonylamino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

5-[[6-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[2-[[2-[(4-bromophenyl)sulfonylamino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 123940369) has the molecular formula C62H75BrFN11O17S and a molecular weight of 1377.31 g/mol. Its IUPAC name is 5-[[6-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[2-[[2-[(4-bromophenyl)sulfonylamino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]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-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[2-[[2-[(4-bromophenyl)sulfonylamino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 123940369
• Molecular Formula: C62H75BrFN11O17S
• Molecular Weight: 1377.31 g/mol
• Exact Mass: 1375.42
• IUPAC Name: 5-[[6-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[2-[[2-[(4-bromophenyl)sulfonylamino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: Cc1ccc(C(=O)NCCCCC(NC(=O)CCCCCNC(=O)C(CCC(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2cccc(F)c2)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NS(=O)(=O)c2ccc(Br)cc2)C(N)=O)cc1
• InChI: InChI=1S/C62H75BrFN11O17S/c1-36-16-18-38(19-17-36)57(85)66-29-8-6-14-45(56(65)84)70-51(76)15-3-2-7-28-67-58(86)46(24-26-53(78)79)72-61(89)49(32-39-34-68-44-13-5-4-12-43(39)44)74-60(88)48(31-37-10-9-11-41(64)30-37)71-52(77)35-69-59(87)47(25-27-54(80)81)73-62(90)50(33-55(82)83)75-93(91,92)42-22-20-40(63)21-23-42/h4-5,9-13,16-23,30,34,45-50,68,75H,2-3,6-8,14-15,24-29,31-33,35H2,1H3,(H2,65,84)(H,66,85)(H,67,86)(H,69,87)(H,70,76)(H,71,77)(H,72,89)(H,73,90)(H,74,88)(H,78,79)(H,80,81)(H,82,83)
• InChIKey: RGNPTKYSAQPNIR-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 449.75 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 40
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.31
LogP ≤ 5	2.02
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-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[2-[[2-[(4-bromophenyl)sulfonylamino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]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-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[2-[[2-[(4-bromophenyl)sulfonylamino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (CID 123940369) is 5-[[6-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[2-[[2-[(4-bromophenyl)sulfonylamino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]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-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[2-[[2-[(4-bromophenyl)sulfonylamino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]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-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[2-[[2-[(4-bromophenyl)sulfonylamino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is Cc1ccc(C(=O)NCCCCC(NC(=O)CCCCCNC(=O)C(CCC(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2cccc(F)c2)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NS(=O)(=O)c2ccc(Br)cc2)C(N)=O)cc1.

What is the InChIKey of 5-[[6-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[2-[[2-[(4-bromophenyl)sulfonylamino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is RGNPTKYSAQPNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H75BrFN11O17S/c1-36-16-18-38(19-17-36)57(85)66-29-8-6-14-45(56(65)84)70-51(76)15-3-2-7-28-67-58(86)46(24-26-53(78)79)72-61(89)49(32-39-34-68-44-13-5-4-12-43(39)44)74-60(88)48(31-37-10-9-11-41(64)30-37)71-52(77)35-69-59(87)47(25-27-54(80)81)73-62(90)50(33-55(82)83)75-93(91,92)42-22-20-40(63)21-23-42/h4-5,9-13,16-23,30,34,45-50,68,75H,2-3,6-8,14-15,24-29,31-33,35H2,1H3,(H2,65,84)(H,66,85)(H,67,86)(H,69,87)(H,70,76)(H,71,77)(H,72,89)(H,73,90)(H,74,88)(H,78,79)(H,80,81)(H,82,83).

What are the key properties of 5-[[6-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[2-[[2-[(4-bromophenyl)sulfonylamino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

5-[[6-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[2-[[2-[(4-bromophenyl)sulfonylamino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1377.31 g/mol, XLogP of 2.02, 40 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-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-[[2-[[2-[[2-[[2-[[2-[(4-bromophenyl)sulfonylamino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123940369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).