2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid

C28H42N8O7 — CID 19946065

About 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid (PubChem CID 19946065) has the molecular formula C28H42N8O7 and a molecular weight of 602.69 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
• PubChem CID: 19946065
• Molecular Formula: C28H42N8O7
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.32
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
• SMILES: CC(C)CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C28H42N8O7/c1-15(2)12-22(36-24(39)18(29)13-16-14-33-19-7-4-3-6-17(16)19)26(41)34-20(8-5-11-32-28(30)31)25(40)35-21(27(42)43)9-10-23(37)38/h3-4,6-7,14-15,18,20-22,33H,5,8-13,29H2,1-2H3,(H,34,41)(H,35,40)(H,36,39)(H,37,38)(H,42,43)(H4,30,31,32)
• InChIKey: WSGZMBKFQWULKB-UHFFFAOYSA-N
• XLogP: -0.46
• TPSA: 268.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	-0.46
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-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid (CID 19946065) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid.

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

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid is CC(C)CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)O.

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

The InChIKey is WSGZMBKFQWULKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N8O7/c1-15(2)12-22(36-24(39)18(29)13-16-14-33-19-7-4-3-6-17(16)19)26(41)34-20(8-5-11-32-28(30)31)25(40)35-21(27(42)43)9-10-23(37)38/h3-4,6-7,14-15,18,20-22,33H,5,8-13,29H2,1-2H3,(H,34,41)(H,35,40)(H,36,39)(H,37,38)(H,42,43)(H4,30,31,32).

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid has a molecular weight of 602.69 g/mol, XLogP of -0.46, 18 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 19946065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).