3-(3,5-dichlorophenyl)-3-[[3-[2-[2-[2-[2-[6-[2-[2-[2-[2-[3-[[1-(3,5-dichlorophenyl)-3-hydroxypropyl]amino]-2-[5-[[(2Z)-8-methylcycloocta-2,4-dien-1-ylidene]amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid

C72H105Cl4N9O19 — CID 123395441

About 3-(3,5-dichlorophenyl)-3-[[3-[2-[2-[2-[2-[6-[2-[2-[2-[2-[3-[[1-(3,5-dichlorophenyl)-3-hydroxypropyl]amino]-2-[5-[[(2Z)-8-methylcycloocta-2,4-dien-1-ylidene]amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid

3-(3,5-dichlorophenyl)-3-[[3-[2-[2-[2-[2-[6-[2-[2-[2-[2-[3-[[1-(3,5-dichlorophenyl)-3-hydroxypropyl]amino]-2-[5-[[(2Z)-8-methylcycloocta-2,4-dien-1-ylidene]amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid (PubChem CID 123395441) has the molecular formula C72H105Cl4N9O19 and a molecular weight of 1542.49 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-3-[[3-[2-[2-[2-[2-[6-[2-[2-[2-[2-[3-[[1-(3,5-dichlorophenyl)-3-hydroxypropyl]amino]-2-[5-[[(2Z)-8-methylcycloocta-2,4-dien-1-ylidene]amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(3,5-dichlorophenyl)-3-[[3-[2-[2-[2-[2-[6-[2-[2-[2-[2-[3-[[1-(3,5-dichlorophenyl)-3-hydroxypropyl]amino]-2-[5-[[(2Z)-8-methylcycloocta-2,4-dien-1-ylidene]amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid
• PubChem CID: 123395441
• Molecular Formula: C72H105Cl4N9O19
• Molecular Weight: 1542.49 g/mol
• Exact Mass: 1539.63
• IUPAC Name: 3-(3,5-dichlorophenyl)-3-[[3-[2-[2-[2-[2-[6-[2-[2-[2-[2-[3-[[1-(3,5-dichlorophenyl)-3-hydroxypropyl]amino]-2-[5-[[(2Z)-8-methylcycloocta-2,4-dien-1-ylidene]amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid
• SMILES: CC1CCC=C/C=C\C1=N/CCCCC(=O)NC(COCCOCCOCCOCCOC(=O)NCCCCCCNC(=O)OCCOCCOCCOCCOCC(NC(=O)CCCCNc1ccccn1)C(=O)NC(CC(=O)O)c1cc(Cl)cc(Cl)c1)C(=O)NC(CCO)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C72H105Cl4N9O19/c1-53-16-6-2-3-7-17-60(53)77-22-14-9-19-66(87)82-63(69(91)84-61(21-27-86)54-44-56(73)48-57(74)45-54)51-101-38-36-97-30-28-95-32-34-99-40-42-103-71(93)80-25-11-4-5-12-26-81-72(94)104-43-41-100-35-33-96-29-31-98-37-39-102-52-64(83-67(88)20-10-15-24-79-65-18-8-13-23-78-65)70(92)85-62(50-68(89)90)55-46-58(75)49-59(76)47-55/h2-3,7-8,13,17-18,23,44-49,53,61-64,86H,4-6,9-12,14-16,19-22,24-43,50-52H2,1H3,(H,78,79)(H,80,93)(H,81,94)(H,82,87)(H,83,88)(H,84,91)(H,85,92)(H,89,90)/b3-2?,17-7-,77-60+
• InChIKey: PXURBDRZNGIQBX-TUGOGCDLSA-N
• XLogP: 9.12
• TPSA: 361.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 58
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1542.49
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-3-[[3-[2-[2-[2-[2-[6-[2-[2-[2-[2-[3-[[1-(3,5-dichlorophenyl)-3-hydroxypropyl]amino]-2-[5-[[(2Z)-8-methylcycloocta-2,4-dien-1-ylidene]amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid?

The IUPAC name of 3-(3,5-dichlorophenyl)-3-[[3-[2-[2-[2-[2-[6-[2-[2-[2-[2-[3-[[1-(3,5-dichlorophenyl)-3-hydroxypropyl]amino]-2-[5-[[(2Z)-8-methylcycloocta-2,4-dien-1-ylidene]amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid (CID 123395441) is 3-(3,5-dichlorophenyl)-3-[[3-[2-[2-[2-[2-[6-[2-[2-[2-[2-[3-[[1-(3,5-dichlorophenyl)-3-hydroxypropyl]amino]-2-[5-[[(2Z)-8-methylcycloocta-2,4-dien-1-ylidene]amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid.

What is the SMILES notation for 3-(3,5-dichlorophenyl)-3-[[3-[2-[2-[2-[2-[6-[2-[2-[2-[2-[3-[[1-(3,5-dichlorophenyl)-3-hydroxypropyl]amino]-2-[5-[[(2Z)-8-methylcycloocta-2,4-dien-1-ylidene]amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid?

The canonical SMILES for 3-(3,5-dichlorophenyl)-3-[[3-[2-[2-[2-[2-[6-[2-[2-[2-[2-[3-[[1-(3,5-dichlorophenyl)-3-hydroxypropyl]amino]-2-[5-[[(2Z)-8-methylcycloocta-2,4-dien-1-ylidene]amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid is CC1CCC=C/C=C\C1=N/CCCCC(=O)NC(COCCOCCOCCOCCOC(=O)NCCCCCCNC(=O)OCCOCCOCCOCCOCC(NC(=O)CCCCNc1ccccn1)C(=O)NC(CC(=O)O)c1cc(Cl)cc(Cl)c1)C(=O)NC(CCO)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of 3-(3,5-dichlorophenyl)-3-[[3-[2-[2-[2-[2-[6-[2-[2-[2-[2-[3-[[1-(3,5-dichlorophenyl)-3-hydroxypropyl]amino]-2-[5-[[(2Z)-8-methylcycloocta-2,4-dien-1-ylidene]amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid?

The InChIKey is PXURBDRZNGIQBX-TUGOGCDLSA-N. The full InChI is InChI=1S/C72H105Cl4N9O19/c1-53-16-6-2-3-7-17-60(53)77-22-14-9-19-66(87)82-63(69(91)84-61(21-27-86)54-44-56(73)48-57(74)45-54)51-101-38-36-97-30-28-95-32-34-99-40-42-103-71(93)80-25-11-4-5-12-26-81-72(94)104-43-41-100-35-33-96-29-31-98-37-39-102-52-64(83-67(88)20-10-15-24-79-65-18-8-13-23-78-65)70(92)85-62(50-68(89)90)55-46-58(75)49-59(76)47-55/h2-3,7-8,13,17-18,23,44-49,53,61-64,86H,4-6,9-12,14-16,19-22,24-43,50-52H2,1H3,(H,78,79)(H,80,93)(H,81,94)(H,82,87)(H,83,88)(H,84,91)(H,85,92)(H,89,90)/b3-2?,17-7-,77-60+.

What are the key properties of 3-(3,5-dichlorophenyl)-3-[[3-[2-[2-[2-[2-[6-[2-[2-[2-[2-[3-[[1-(3,5-dichlorophenyl)-3-hydroxypropyl]amino]-2-[5-[[(2Z)-8-methylcycloocta-2,4-dien-1-ylidene]amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid?

3-(3,5-dichlorophenyl)-3-[[3-[2-[2-[2-[2-[6-[2-[2-[2-[2-[3-[[1-(3,5-dichlorophenyl)-3-hydroxypropyl]amino]-2-[5-[[(2Z)-8-methylcycloocta-2,4-dien-1-ylidene]amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid has a molecular weight of 1542.49 g/mol, XLogP of 9.12, 58 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dichlorophenyl)-3-[[3-[2-[2-[2-[2-[6-[2-[2-[2-[2-[3-[[1-(3,5-dichlorophenyl)-3-hydroxypropyl]amino]-2-[5-[[(2Z)-8-methylcycloocta-2,4-dien-1-ylidene]amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 123395441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).