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

C25H39N9O5 — CID 19942676

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

2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetic acid (PubChem CID 19942676) has the molecular formula C25H39N9O5 and a molecular weight of 545.65 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetic acid
• PubChem CID: 19942676
• Molecular Formula: C25H39N9O5
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.31
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetic acid
• SMILES: NCCCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
• InChI: InChI=1S/C25H39N9O5/c26-10-4-3-8-19(23(38)32-14-21(35)36)34-24(39)20(9-5-11-30-25(28)29)33-22(37)17(27)12-15-13-31-18-7-2-1-6-16(15)18/h1-2,6-7,13,17,19-20,31H,3-5,8-12,14,26-27H2,(H,32,38)(H,33,37)(H,34,39)(H,35,36)(H4,28,29,30)
• InChIKey: MMRXGNSNQGMRLC-UHFFFAOYSA-N
• XLogP: -1.61
• TPSA: 256.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetic acid (CID 19942676) is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetic acid.

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

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

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

The InChIKey is MMRXGNSNQGMRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N9O5/c26-10-4-3-8-19(23(38)32-14-21(35)36)34-24(39)20(9-5-11-30-25(28)29)33-22(37)17(27)12-15-13-31-18-7-2-1-6-16(15)18/h1-2,6-7,13,17,19-20,31H,3-5,8-12,14,26-27H2,(H,32,38)(H,33,37)(H,34,39)(H,35,36)(H4,28,29,30).

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

2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetic acid has a molecular weight of 545.65 g/mol, XLogP of -1.61, 17 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetic acid is sourced from PubChem (CID 19942676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).