1-[2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid

C51H82N20O11 — CID 18541681

About 1-[2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18541681) has the molecular formula C51H82N20O11 and a molecular weight of 1151.35 g/mol. Its IUPAC name is 1-[2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18541681
• Molecular Formula: C51H82N20O11
• Molecular Weight: 1151.35 g/mol
• Exact Mass: 1150.65
• IUPAC Name: 1-[2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)CC(NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C51H82N20O11/c1-27(2)22-35(65-40(73)26-64-41(74)36(23-28-25-63-30-11-4-3-10-29(28)30)69-43(76)32(13-6-18-60-49(53)54)66-42(75)31-12-5-17-59-31)45(78)67-33(14-7-19-61-50(55)56)44(77)70-37(24-39(52)72)46(79)68-34(15-8-20-62-51(57)58)47(80)71-21-9-16-38(71)48(81)82/h3-4,10-11,25,27,31-38,59,63H,5-9,12-24,26H2,1-2H3,(H2,52,72)(H,64,74)(H,65,73)(H,66,75)(H,67,78)(H,68,79)(H,69,76)(H,70,77)(H,81,82)(H4,53,54,60)(H4,55,56,61)(H4,57,58,62)
• InChIKey: FWKKJUVRIBLOQX-UHFFFAOYSA-N
• XLogP: -5.35
• TPSA: 525.42 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.35
LogP ≤ 5	-5.35
H-Bond Donors ≤ 5	17
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 1-[2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid (CID 18541681) is 1-[2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid is CC(C)CC(NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is FWKKJUVRIBLOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H82N20O11/c1-27(2)22-35(65-40(73)26-64-41(74)36(23-28-25-63-30-11-4-3-10-29(28)30)69-43(76)32(13-6-18-60-49(53)54)66-42(75)31-12-5-17-59-31)45(78)67-33(14-7-19-61-50(55)56)44(77)70-37(24-39(52)72)46(79)68-34(15-8-20-62-51(57)58)47(80)71-21-9-16-38(71)48(81)82/h3-4,10-11,25,27,31-38,59,63H,5-9,12-24,26H2,1-2H3,(H2,52,72)(H,64,74)(H,65,73)(H,66,75)(H,67,78)(H,68,79)(H,69,76)(H,70,77)(H,81,82)(H4,53,54,60)(H4,55,56,61)(H4,57,58,62).

What are the key properties of 1-[2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1151.35 g/mol, XLogP of -5.35, 34 rotatable bonds, 17 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18541681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).