(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-3,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid)

C32H42F6N8O7 — CID 172709893

About (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-3,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid)

(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-3,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 172709893) has the molecular formula C32H42F6N8O7 and a molecular weight of 764.73 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-3,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-3,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 172709893
• Molecular Formula: C32H42F6N8O7
• Molecular Weight: 764.73 g/mol
• Exact Mass: 764.31
• IUPAC Name: (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-3,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)(C)C)c2ccccc2)cc1
• InChI: InChI=1S/C28H40N8O3.2C2HF3O2/c1-28(2,3)22(26(39)35-21(24(31)37)10-7-15-34-27(32)33)36-25(38)20(18-8-5-4-6-9-18)16-17-11-13-19(14-12-17)23(29)30;2*3-2(4,5)1(6)7/h4-6,8-9,11-14,20-22H,7,10,15-16H2,1-3H3,(H3,29,30)(H2,31,37)(H,35,39)(H,36,38)(H4,32,33,34);2*(H,6,7)/t20?,21-,22+;;/m0../s1
• InChIKey: FCJGVOPMUUZGQB-UQVKOVSJSA-N
• XLogP: 2.12
• TPSA: 290.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.73
LogP ≤ 5	2.12
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 (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-3,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-3,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid) (CID 172709893) is (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-3,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-3,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-3,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)(C)C)c2ccccc2)cc1.

What is the InChIKey of (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-3,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FCJGVOPMUUZGQB-UQVKOVSJSA-N. The full InChI is InChI=1S/C28H40N8O3.2C2HF3O2/c1-28(2,3)22(26(39)35-21(24(31)37)10-7-15-34-27(32)33)36-25(38)20(18-8-5-4-6-9-18)16-17-11-13-19(14-12-17)23(29)30;2*3-2(4,5)1(6)7/h4-6,8-9,11-14,20-22H,7,10,15-16H2,1-3H3,(H3,29,30)(H2,31,37)(H,35,39)(H,36,38)(H4,32,33,34);2*(H,6,7)/t20?,21-,22+;;/m0../s1.

What are the key properties of (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-3,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid)?

(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-3,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 764.73 g/mol, XLogP of 2.12, 13 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-3,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172709893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).