(2S)-2-(3-fluoro-4-phenylphenyl)-N-[3-[3-[[4-[3-[3-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]propanamide

C48H56F2N6O4 — CID 25221267

About (2S)-2-(3-fluoro-4-phenylphenyl)-N-[3-[3-[[4-[3-[3-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]propanamide

(2S)-2-(3-fluoro-4-phenylphenyl)-N-[3-[3-[[4-[3-[3-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]propanamide (PubChem CID 25221267) has the molecular formula C48H56F2N6O4 and a molecular weight of 819.01 g/mol. Its IUPAC name is (2S)-2-(3-fluoro-4-phenylphenyl)-N-[3-[3-[[4-[3-[3-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(3-fluoro-4-phenylphenyl)-N-[3-[3-[[4-[3-[3-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]propanamide
• PubChem CID: 25221267
• Molecular Formula: C48H56F2N6O4
• Molecular Weight: 819.01 g/mol
• Exact Mass: 818.43
• IUPAC Name: (2S)-2-(3-fluoro-4-phenylphenyl)-N-[3-[3-[[4-[3-[3-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]propanamide
• SMILES: C[C@H](C(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)[C@H](C)c2ccc(-c3ccccc3)c(F)c2)=CC1=O)c1ccc(-c2ccccc2)c(F)c1
• InChI: InChI=1S/C48H56F2N6O4/c1-33(37-17-19-39(41(49)29-37)35-13-5-3-6-14-35)47(59)55-27-11-23-51-21-9-25-53-43-31-46(58)44(32-45(43)57)54-26-10-22-52-24-12-28-56-48(60)34(2)38-18-20-40(42(50)30-38)36-15-7-4-8-16-36/h3-8,13-20,29-34,51-54H,9-12,21-28H2,1-2H3,(H,55,59)(H,56,60)/t33-,34+
• InChIKey: FIHKSIJMFNDTLZ-AQOUDTPCSA-N
• XLogP: 6.28
• TPSA: 140.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.01
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-fluoro-4-phenylphenyl)-N-[3-[3-[[4-[3-[3-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]propanamide?

The IUPAC name of (2S)-2-(3-fluoro-4-phenylphenyl)-N-[3-[3-[[4-[3-[3-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]propanamide (CID 25221267) is (2S)-2-(3-fluoro-4-phenylphenyl)-N-[3-[3-[[4-[3-[3-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]propanamide.

What is the SMILES notation for (2S)-2-(3-fluoro-4-phenylphenyl)-N-[3-[3-[[4-[3-[3-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]propanamide?

The canonical SMILES for (2S)-2-(3-fluoro-4-phenylphenyl)-N-[3-[3-[[4-[3-[3-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]propanamide is C[C@H](C(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)[C@H](C)c2ccc(-c3ccccc3)c(F)c2)=CC1=O)c1ccc(-c2ccccc2)c(F)c1.

What is the InChIKey of (2S)-2-(3-fluoro-4-phenylphenyl)-N-[3-[3-[[4-[3-[3-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]propanamide?

The InChIKey is FIHKSIJMFNDTLZ-AQOUDTPCSA-N. The full InChI is InChI=1S/C48H56F2N6O4/c1-33(37-17-19-39(41(49)29-37)35-13-5-3-6-14-35)47(59)55-27-11-23-51-21-9-25-53-43-31-46(58)44(32-45(43)57)54-26-10-22-52-24-12-28-56-48(60)34(2)38-18-20-40(42(50)30-38)36-15-7-4-8-16-36/h3-8,13-20,29-34,51-54H,9-12,21-28H2,1-2H3,(H,55,59)(H,56,60)/t33-,34+.

What are the key properties of (2S)-2-(3-fluoro-4-phenylphenyl)-N-[3-[3-[[4-[3-[3-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]propanamide?

(2S)-2-(3-fluoro-4-phenylphenyl)-N-[3-[3-[[4-[3-[3-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]propanamide has a molecular weight of 819.01 g/mol, XLogP of 6.28, 24 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3-fluoro-4-phenylphenyl)-N-[3-[3-[[4-[3-[3-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]propanamide is sourced from PubChem (CID 25221267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).