5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

C26H37N9O8 — CID 19944068

About 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 19944068) has the molecular formula C26H37N9O8 and a molecular weight of 603.64 g/mol. Its IUPAC name is 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 19944068
• Molecular Formula: C26H37N9O8
• Molecular Weight: 603.64 g/mol
• Exact Mass: 603.28
• IUPAC Name: 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C26H37N9O8/c27-15(10-13-12-32-16-5-2-1-4-14(13)16)22(39)33-18(7-8-21(37)38)24(41)34-17(6-3-9-31-26(29)30)23(40)35-19(25(42)43)11-20(28)36/h1-2,4-5,12,15,17-19,32H,3,6-11,27H2,(H2,28,36)(H,33,39)(H,34,41)(H,35,40)(H,37,38)(H,42,43)(H4,29,30,31)
• InChIKey: UIRBLNKWKJQESK-UHFFFAOYSA-N
• XLogP: -2.63
• TPSA: 311.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.64
LogP ≤ 5	-2.63
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 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (CID 19944068) is 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

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

What is the InChIKey of 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is UIRBLNKWKJQESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N9O8/c27-15(10-13-12-32-16-5-2-1-4-14(13)16)22(39)33-18(7-8-21(37)38)24(41)34-17(6-3-9-31-26(29)30)23(40)35-19(25(42)43)11-20(28)36/h1-2,4-5,12,15,17-19,32H,3,6-11,27H2,(H2,28,36)(H,33,39)(H,34,41)(H,35,40)(H,37,38)(H,42,43)(H4,29,30,31).

What are the key properties of 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 603.64 g/mol, XLogP of -2.63, 18 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19944068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).