(3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-carbamimidoylphenyl)-2-pyridin-3-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid

C33H38F3N9O5 — CID 157467832

About (3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-carbamimidoylphenyl)-2-pyridin-3-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid

(3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-carbamimidoylphenyl)-2-pyridin-3-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 157467832) has the molecular formula C33H38F3N9O5 and a molecular weight of 697.72 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-carbamimidoylphenyl)-2-pyridin-3-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-carbamimidoylphenyl)-2-pyridin-3-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 157467832
• Molecular Formula: C33H38F3N9O5
• Molecular Weight: 697.72 g/mol
• Exact Mass: 697.29
• IUPAC Name: (3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-carbamimidoylphenyl)-2-pyridin-3-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)c2cccnc2)cc1
• InChI: InChI=1S/C31H37N9O3.C2HF3O2/c32-27(33)20-11-9-19(10-12-20)15-24(22-7-3-13-37-17-22)30(43)40-18-23-6-2-1-5-21(23)16-26(40)29(42)39-25(28(34)41)8-4-14-38-31(35)36;3-2(4,5)1(6)7/h1-3,5-7,9-13,17,24-26H,4,8,14-16,18H2,(H3,32,33)(H2,34,41)(H,39,42)(H4,35,36,38);(H,6,7)/t24?,25-,26-;/m0./s1
• InChIKey: SZBBXUGUMIGEAV-MHTYAFTESA-N
• XLogP: 1.30
• TPSA: 256.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.72
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	7
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 (3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-carbamimidoylphenyl)-2-pyridin-3-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-carbamimidoylphenyl)-2-pyridin-3-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid (CID 157467832) is (3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-carbamimidoylphenyl)-2-pyridin-3-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-carbamimidoylphenyl)-2-pyridin-3-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-carbamimidoylphenyl)-2-pyridin-3-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)c2cccnc2)cc1.

What is the InChIKey of (3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-carbamimidoylphenyl)-2-pyridin-3-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is SZBBXUGUMIGEAV-MHTYAFTESA-N. The full InChI is InChI=1S/C31H37N9O3.C2HF3O2/c32-27(33)20-11-9-19(10-12-20)15-24(22-7-3-13-37-17-22)30(43)40-18-23-6-2-1-5-21(23)16-26(40)29(42)39-25(28(34)41)8-4-14-38-31(35)36;3-2(4,5)1(6)7/h1-3,5-7,9-13,17,24-26H,4,8,14-16,18H2,(H3,32,33)(H2,34,41)(H,39,42)(H4,35,36,38);(H,6,7)/t24?,25-,26-;/m0./s1.

What are the key properties of (3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-carbamimidoylphenyl)-2-pyridin-3-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?

(3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-carbamimidoylphenyl)-2-pyridin-3-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 697.72 g/mol, XLogP of 1.30, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-carbamimidoylphenyl)-2-pyridin-3-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157467832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).