3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen

C18H25N5O4S — CID 157238699

About 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen

3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen (PubChem CID 157238699) has the molecular formula C18H25N5O4S and a molecular weight of 407.50 g/mol. Its IUPAC name is 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen.

Molecular Properties

• Compound Name: 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen
• PubChem CID: 157238699
• Molecular Formula: C18H25N5O4S
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.16
• IUPAC Name: 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen
• SMILES: Cc1ccc(C(CC(=O)O)NC(=O)CNC(=O)c2cccc(N=C(N)N)c2)s1.[H][H].[H][H]
• InChI: InChI=1S/C18H21N5O4S.2H2/c1-10-5-6-14(28-10)13(8-16(25)26)23-15(24)9-21-17(27)11-3-2-4-12(7-11)22-18(19)20;;/h2-7,13H,8-9H2,1H3,(H,21,27)(H,23,24)(H,25,26)(H4,19,20,22);2*1H
• InChIKey: AUYKDGHRJRRKBQ-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 159.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.50
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen?

The IUPAC name of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen (CID 157238699) is 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen.

What is the SMILES notation for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen?

The canonical SMILES for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen is Cc1ccc(C(CC(=O)O)NC(=O)CNC(=O)c2cccc(N=C(N)N)c2)s1.[H][H].[H][H].

What is the InChIKey of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen?

The InChIKey is AUYKDGHRJRRKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S.2H2/c1-10-5-6-14(28-10)13(8-16(25)26)23-15(24)9-21-17(27)11-3-2-4-12(7-11)22-18(19)20;;/h2-7,13H,8-9H2,1H3,(H,21,27)(H,23,24)(H,25,26)(H4,19,20,22);2*1H.

What are the key properties of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen?

3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen has a molecular weight of 407.50 g/mol, XLogP of 1.52, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen is sourced from PubChem (CID 157238699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).