2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid

C27H43N9O6 — CID 22651122

About 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid

2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 22651122) has the molecular formula C27H43N9O6 and a molecular weight of 589.70 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 22651122
• Molecular Formula: C27H43N9O6
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.33
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)C(CCCCN)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C27H43N9O6/c1-15(37)22(26(41)42)36-24(39)20(10-4-5-11-28)34-25(40)21(13-16-14-33-19-9-3-2-7-17(16)19)35-23(38)18(29)8-6-12-32-27(30)31/h2-3,7,9,14-15,18,20-22,33,37H,4-6,8,10-13,28-29H2,1H3,(H,34,40)(H,35,38)(H,36,39)(H,41,42)(H4,30,31,32)
• InChIKey: XHLOWGRANGGAOY-UHFFFAOYSA-N
• XLogP: -1.86
• TPSA: 277.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	8

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-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid (CID 22651122) is 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C(CCCCN)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is XHLOWGRANGGAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N9O6/c1-15(37)22(26(41)42)36-24(39)20(10-4-5-11-28)34-25(40)21(13-16-14-33-19-9-3-2-7-17(16)19)35-23(38)18(29)8-6-12-32-27(30)31/h2-3,7,9,14-15,18,20-22,33,37H,4-6,8,10-13,28-29H2,1H3,(H,34,40)(H,35,38)(H,36,39)(H,41,42)(H4,30,31,32).

What are the key properties of 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 589.70 g/mol, XLogP of -1.86, 18 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 22651122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).