(3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[3-anilino-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid

C29H34F3N9O7 — CID 87993695

About (3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[3-anilino-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid

(3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[3-anilino-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid (PubChem CID 87993695) has the molecular formula C29H34F3N9O7 and a molecular weight of 677.64 g/mol. Its IUPAC name is (3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[3-anilino-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[3-anilino-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid
• PubChem CID: 87993695
• Molecular Formula: C29H34F3N9O7
• Molecular Weight: 677.64 g/mol
• Exact Mass: 677.25
• IUPAC Name: (3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[3-anilino-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid
• SMILES: [H]/N=C(\N)c1ccc(CC(C(=O)Nc2ccccc2)C(=O)N[C@@H](CC(=O)O)/C(=N/[C@@H](CCCN=C(N)N)C(N)=O)OC(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C29H34F3N9O7/c30-29(31,32)27(47)48-26(41-19(23(35)44)7-4-12-38-28(36)37)20(14-21(42)43)40-25(46)18(24(45)39-17-5-2-1-3-6-17)13-15-8-10-16(11-9-15)22(33)34/h1-3,5-6,8-11,18-20H,4,7,12-14H2,(H3,33,34)(H2,35,44)(H,39,45)(H,40,46)(H,42,43)(H4,36,37,38)/b41-26-/t18?,19-,20-/m0/s1
• InChIKey: JRINZBQHKKHCJO-CQDSRVSISA-N
• XLogP: 0.14
• TPSA: 291.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.64
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[3-anilino-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid?

The IUPAC name of (3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[3-anilino-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid (CID 87993695) is (3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[3-anilino-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid.

What is the SMILES notation for (3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[3-anilino-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid?

The canonical SMILES for (3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[3-anilino-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid is [H]/N=C(\N)c1ccc(CC(C(=O)Nc2ccccc2)C(=O)N[C@@H](CC(=O)O)/C(=N/[C@@H](CCCN=C(N)N)C(N)=O)OC(=O)C(F)(F)F)cc1.

What is the InChIKey of (3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[3-anilino-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid?

The InChIKey is JRINZBQHKKHCJO-CQDSRVSISA-N. The full InChI is InChI=1S/C29H34F3N9O7/c30-29(31,32)27(47)48-26(41-19(23(35)44)7-4-12-38-28(36)37)20(14-21(42)43)40-25(46)18(24(45)39-17-5-2-1-3-6-17)13-15-8-10-16(11-9-15)22(33)34/h1-3,5-6,8-11,18-20H,4,7,12-14H2,(H3,33,34)(H2,35,44)(H,39,45)(H,40,46)(H,42,43)(H4,36,37,38)/b41-26-/t18?,19-,20-/m0/s1.

What are the key properties of (3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[3-anilino-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid?

(3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[3-anilino-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid has a molecular weight of 677.64 g/mol, XLogP of 0.14, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[3-anilino-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid is sourced from PubChem (CID 87993695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).