2-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid

C53H77N13O13S — CID 18315118

About 2-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid

2-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid (PubChem CID 18315118) has the molecular formula C53H77N13O13S and a molecular weight of 1136.34 g/mol. Its IUPAC name is 2-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid
• PubChem CID: 18315118
• Molecular Formula: C53H77N13O13S
• Molecular Weight: 1136.34 g/mol
• Exact Mass: 1135.55
• IUPAC Name: 2-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid
• SMILES: CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O
• InChI: InChI=1S/C53H77N13O13S/c1-29(2)24-40(52(78)79)64-44(70)30(3)59-46(72)37(20-23-80-4)61-48(74)39(25-31-12-6-5-7-13-31)63-49(75)41(28-67)65-50(76)42-17-11-22-66(42)51(77)38(18-19-43(68)69)62-47(73)36(16-10-21-57-53(55)56)60-45(71)34(54)26-32-27-58-35-15-9-8-14-33(32)35/h5-9,12-15,27,29-30,34,36-42,58,67H,10-11,16-26,28,54H2,1-4H3,(H,59,72)(H,60,71)(H,61,74)(H,62,73)(H,63,75)(H,64,70)(H,65,76)(H,68,69)(H,78,79)(H4,55,56,57)
• InChIKey: PMQDMQWLYKYIDX-UHFFFAOYSA-N
• XLogP: -1.52
• TPSA: 425.05 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.34
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

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 2-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid?

The IUPAC name of 2-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid (CID 18315118) is 2-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid?

The canonical SMILES for 2-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid is CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O.

What is the InChIKey of 2-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid?

The InChIKey is PMQDMQWLYKYIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H77N13O13S/c1-29(2)24-40(52(78)79)64-44(70)30(3)59-46(72)37(20-23-80-4)61-48(74)39(25-31-12-6-5-7-13-31)63-49(75)41(28-67)65-50(76)42-17-11-22-66(42)51(77)38(18-19-43(68)69)62-47(73)36(16-10-21-57-53(55)56)60-45(71)34(54)26-32-27-58-35-15-9-8-14-33(32)35/h5-9,12-15,27,29-30,34,36-42,58,67H,10-11,16-26,28,54H2,1-4H3,(H,59,72)(H,60,71)(H,61,74)(H,62,73)(H,63,75)(H,64,70)(H,65,76)(H,68,69)(H,78,79)(H4,55,56,57).

What are the key properties of 2-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid?

2-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid has a molecular weight of 1136.34 g/mol, XLogP of -1.52, 33 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 18315118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).