2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid

C53H80N18O12 — CID 22599427

About 2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 22599427) has the molecular formula C53H80N18O12 and a molecular weight of 1161.34 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 22599427
• Molecular Formula: C53H80N18O12
• Molecular Weight: 1161.34 g/mol
• Exact Mass: 1160.62
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(C)N)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C53H80N18O12/c1-29(2)22-37(68-46(77)36(18-19-42(55)73)66-44(75)34(16-10-20-61-52(56)57)64-48(79)38(67-43(74)30(3)54)23-31-12-6-4-7-13-31)47(78)71-41(27-72)50(81)69-39(25-33-26-60-28-63-33)49(80)65-35(17-11-21-62-53(58)59)45(76)70-40(51(82)83)24-32-14-8-5-9-15-32/h4-9,12-15,26,28-30,34-41,72H,10-11,16-25,27,54H2,1-3H3,(H2,55,73)(H,60,63)(H,64,79)(H,65,80)(H,66,75)(H,67,74)(H,68,77)(H,69,81)(H,70,76)(H,71,78)(H,82,83)(H4,56,57,61)(H4,58,59,62)
• InChIKey: LCMJAKWRRJXXNG-UHFFFAOYSA-N
• XLogP: -4.84
• TPSA: 516.92 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.34
LogP ≤ 5	-4.84
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	15

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-[[5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid (CID 22599427) is 2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid is CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(C)N)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is LCMJAKWRRJXXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H80N18O12/c1-29(2)22-37(68-46(77)36(18-19-42(55)73)66-44(75)34(16-10-20-61-52(56)57)64-48(79)38(67-43(74)30(3)54)23-31-12-6-4-7-13-31)47(78)71-41(27-72)50(81)69-39(25-33-26-60-28-63-33)49(80)65-35(17-11-21-62-53(58)59)45(76)70-40(51(82)83)24-32-14-8-5-9-15-32/h4-9,12-15,26,28-30,34-41,72H,10-11,16-25,27,54H2,1-3H3,(H2,55,73)(H,60,63)(H,64,79)(H,65,80)(H,66,75)(H,67,74)(H,68,77)(H,69,81)(H,70,76)(H,71,78)(H,82,83)(H4,56,57,61)(H4,58,59,62).

What are the key properties of 2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid?

2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1161.34 g/mol, XLogP of -4.84, 37 rotatable bonds, 17 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22599427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).