methyl 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate

C24H29N7O5S — CID 14283925

About methyl 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate

methyl 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate (PubChem CID 14283925) has the molecular formula C24H29N7O5S and a molecular weight of 527.61 g/mol. Its IUPAC name is methyl 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate
• PubChem CID: 14283925
• Molecular Formula: C24H29N7O5S
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.20
• IUPAC Name: methyl 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate
• SMILES: COC(=O)C(Cc1cn(Sc2ccccc2[N+](=O)[O-])c2ccccc12)NC(=O)C(N)CCCN=C(N)N
• InChI: InChI=1S/C24H29N7O5S/c1-36-23(33)18(29-22(32)17(25)8-6-12-28-24(26)27)13-15-14-30(19-9-3-2-7-16(15)19)37-21-11-5-4-10-20(21)31(34)35/h2-5,7,9-11,14,17-18H,6,8,12-13,25H2,1H3,(H,29,32)(H4,26,27,28)
• InChIKey: GQZQAJBNKMLYQV-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 193.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate?

The IUPAC name of methyl 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate (CID 14283925) is methyl 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate.

What is the SMILES notation for methyl 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate?

The canonical SMILES for methyl 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate is COC(=O)C(Cc1cn(Sc2ccccc2[N+](=O)[O-])c2ccccc12)NC(=O)C(N)CCCN=C(N)N.

What is the InChIKey of methyl 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate?

The InChIKey is GQZQAJBNKMLYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O5S/c1-36-23(33)18(29-22(32)17(25)8-6-12-28-24(26)27)13-15-14-30(19-9-3-2-7-16(15)19)37-21-11-5-4-10-20(21)31(34)35/h2-5,7,9-11,14,17-18H,6,8,12-13,25H2,1H3,(H,29,32)(H4,26,27,28).

What are the key properties of methyl 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate?

methyl 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate has a molecular weight of 527.61 g/mol, XLogP of 1.69, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate is sourced from PubChem (CID 14283925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).