4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[1-[[2-[[2-[[1-[[1-carboxy-3-(4-hydroxyphenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C69H106N20O23 — CID 123519961

About 4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[1-[[2-[[2-[[1-[[1-carboxy-3-(4-hydroxyphenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[1-[[2-[[2-[[1-[[1-carboxy-3-(4-hydroxyphenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 123519961) has the molecular formula C69H106N20O23 and a molecular weight of 1583.72 g/mol. Its IUPAC name is 4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[1-[[2-[[2-[[1-[[1-carboxy-3-(4-hydroxyphenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[1-[[2-[[2-[[1-[[1-carboxy-3-(4-hydroxyphenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• PubChem CID: 123519961
• Molecular Formula: C69H106N20O23
• Molecular Weight: 1583.72 g/mol
• Exact Mass: 1582.77
• IUPAC Name: 4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[1-[[2-[[2-[[1-[[1-carboxy-3-(4-hydroxyphenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCCC(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CCC)NC(=O)CNC(=O)C(N)CC(C)C)C(=O)NC(CO)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CCc1ccc(O)cc1)C(=O)O)C(C)C
• InChI: InChI=1S/C69H106N20O23/c1-6-11-42(81-53(96)30-76-59(102)41(70)26-36(2)3)60(103)78-32-55(98)83-44(21-23-50(71)93)61(104)79-31-54(97)82-43(14-10-25-74-69(72)73)64(107)88-49(35-91)66(109)89-58(37(4)5)67(110)86-45(22-24-57(100)101)62(105)80-33-56(99)85-48(34-90)63(106)77-28-51(94)75-29-52(95)84-47(27-39-12-8-7-9-13-39)65(108)87-46(68(111)112)20-17-38-15-18-40(92)19-16-38/h7-9,12-13,15-16,18-19,36-37,41-49,58,90-92H,6,10-11,14,17,20-35,70H2,1-5H3,(H2,71,93)(H,75,94)(H,76,102)(H,77,106)(H,78,103)(H,79,104)(H,80,105)(H,81,96)(H,82,97)(H,83,98)(H,84,95)(H,85,99)(H,86,110)(H,87,108)(H,88,107)(H,89,109)(H,100,101)(H,111,112)(H4,72,73,74)
• InChIKey: ITVRCGSOVBMMJC-UHFFFAOYSA-N
• XLogP: -9.08
• TPSA: 702.80 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 23
• Rotatable Bonds: 53
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1583.72
LogP ≤ 5	-9.08
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[1-[[2-[[2-[[1-[[1-carboxy-3-(4-hydroxyphenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[1-[[2-[[2-[[1-[[1-carboxy-3-(4-hydroxyphenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 123519961) is 4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[1-[[2-[[2-[[1-[[1-carboxy-3-(4-hydroxyphenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[1-[[2-[[2-[[1-[[1-carboxy-3-(4-hydroxyphenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[1-[[2-[[2-[[1-[[1-carboxy-3-(4-hydroxyphenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCCC(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CCC)NC(=O)CNC(=O)C(N)CC(C)C)C(=O)NC(CO)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CCc1ccc(O)cc1)C(=O)O)C(C)C.

What is the InChIKey of 4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[1-[[2-[[2-[[1-[[1-carboxy-3-(4-hydroxyphenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The InChIKey is ITVRCGSOVBMMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H106N20O23/c1-6-11-42(81-53(96)30-76-59(102)41(70)26-36(2)3)60(103)78-32-55(98)83-44(21-23-50(71)93)61(104)79-31-54(97)82-43(14-10-25-74-69(72)73)64(107)88-49(35-91)66(109)89-58(37(4)5)67(110)86-45(22-24-57(100)101)62(105)80-33-56(99)85-48(34-90)63(106)77-28-51(94)75-29-52(95)84-47(27-39-12-8-7-9-13-39)65(108)87-46(68(111)112)20-17-38-15-18-40(92)19-16-38/h7-9,12-13,15-16,18-19,36-37,41-49,58,90-92H,6,10-11,14,17,20-35,70H2,1-5H3,(H2,71,93)(H,75,94)(H,76,102)(H,77,106)(H,78,103)(H,79,104)(H,80,105)(H,81,96)(H,82,97)(H,83,98)(H,84,95)(H,85,99)(H,86,110)(H,87,108)(H,88,107)(H,89,109)(H,100,101)(H,111,112)(H4,72,73,74).

What are the key properties of 4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[1-[[2-[[2-[[1-[[1-carboxy-3-(4-hydroxyphenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[1-[[2-[[2-[[1-[[1-carboxy-3-(4-hydroxyphenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 1583.72 g/mol, XLogP of -9.08, 53 rotatable bonds, 25 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]pentanoylamino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[1-[[2-[[2-[[1-[[1-carboxy-3-(4-hydroxyphenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123519961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).