N-[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid

C44H53F4N9O7 — CID 25158702

About N-[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid

N-[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid (PubChem CID 25158702) has the molecular formula C44H53F4N9O7 and a molecular weight of 895.96 g/mol. Its IUPAC name is N-[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 25158702
• Molecular Formula: C44H53F4N9O7
• Molecular Weight: 895.96 g/mol
• Exact Mass: 895.40
• IUPAC Name: N-[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)C[C@H](/C=C/CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C42H52FN9O5.C2HF3O2/c1-26(2)22-29(12-8-20-47-40(56)36(23-27-10-4-3-5-11-27)52-38(54)28-16-18-31(43)19-17-28)39(55)50-34(15-9-21-48-42(45)46)41(57)51-35(37(44)53)24-30-25-49-33-14-7-6-13-32(30)33;3-2(4,5)1(6)7/h3-8,10-14,16-19,25-26,29,34-36,49H,9,15,20-24H2,1-2H3,(H2,44,53)(H,47,56)(H,50,55)(H,51,57)(H,52,54)(H4,45,46,48);(H,6,7)/b12-8+;/t29-,34-,35-,36-;/m0./s1
• InChIKey: MPTINLAUDCPMQF-NICWETITSA-N
• XLogP: 3.37
• TPSA: 276.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.96
LogP ≤ 5	3.37
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid (CID 25158702) is N-[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid is CC(C)C[C@H](/C=C/CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is MPTINLAUDCPMQF-NICWETITSA-N. The full InChI is InChI=1S/C42H52FN9O5.C2HF3O2/c1-26(2)22-29(12-8-20-47-40(56)36(23-27-10-4-3-5-11-27)52-38(54)28-16-18-31(43)19-17-28)39(55)50-34(15-9-21-48-42(45)46)41(57)51-35(37(44)53)24-30-25-49-33-14-7-6-13-32(30)33;3-2(4,5)1(6)7/h3-8,10-14,16-19,25-26,29,34-36,49H,9,15,20-24H2,1-2H3,(H2,44,53)(H,47,56)(H,50,55)(H,51,57)(H,52,54)(H4,45,46,48);(H,6,7)/b12-8+;/t29-,34-,35-,36-;/m0./s1.

What are the key properties of N-[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?

N-[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 895.96 g/mol, XLogP of 3.37, 21 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25158702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).