2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[2-[[6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C56H110N22O14 — CID 21124279

About 2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[2-[[6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[2-[[6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 21124279) has the molecular formula C56H110N22O14 and a molecular weight of 1315.64 g/mol. Its IUPAC name is 2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[2-[[6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[2-[[6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 21124279
• Molecular Formula: C56H110N22O14
• Molecular Weight: 1315.64 g/mol
• Exact Mass: 1314.86
• IUPAC Name: 2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[2-[[6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCCN)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)O)C(C)O
• InChI: InChI=1S/C56H110N22O14/c1-31(70-48(85)40(22-15-29-67-55(63)64)73-46(83)35(62)17-5-10-24-57)44(81)71-36(18-6-11-25-58)47(84)69-32(2)45(82)72-39(21-9-14-28-61)51(88)77-43(34(4)80)53(90)78-42(33(3)79)52(89)75-38(20-8-13-27-60)49(86)74-37(19-7-12-26-59)50(87)76-41(54(91)92)23-16-30-68-56(65)66/h31-43,79-80H,5-30,57-62H2,1-4H3,(H,69,84)(H,70,85)(H,71,81)(H,72,82)(H,73,83)(H,74,86)(H,75,89)(H,76,87)(H,77,88)(H,78,90)(H,91,92)(H4,63,64,67)(H4,65,66,68)
• InChIKey: VBMOHECZZWVLFJ-UHFFFAOYSA-N
• XLogP: -8.20
• TPSA: 653.68 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 21
• Rotatable Bonds: 51
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.64
LogP ≤ 5	-8.20
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	21

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-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[2-[[6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[2-[[6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 21124279) is 2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[2-[[6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[2-[[6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[2-[[6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCCN)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)O)C(C)O.

What is the InChIKey of 2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[2-[[6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is VBMOHECZZWVLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H110N22O14/c1-31(70-48(85)40(22-15-29-67-55(63)64)73-46(83)35(62)17-5-10-24-57)44(81)71-36(18-6-11-25-58)47(84)69-32(2)45(82)72-39(21-9-14-28-61)51(88)77-43(34(4)80)53(90)78-42(33(3)79)52(89)75-38(20-8-13-27-60)49(86)74-37(19-7-12-26-59)50(87)76-41(54(91)92)23-16-30-68-56(65)66/h31-43,79-80H,5-30,57-62H2,1-4H3,(H,69,84)(H,70,85)(H,71,81)(H,72,82)(H,73,83)(H,74,86)(H,75,89)(H,76,87)(H,77,88)(H,78,90)(H,91,92)(H4,63,64,67)(H4,65,66,68).

What are the key properties of 2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[2-[[6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[2-[[6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 1315.64 g/mol, XLogP of -8.20, 51 rotatable bonds, 23 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[2-[[6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 21124279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).