3-[[(2S)-6-[3-[2-[2-[2-[[4-[2-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-6-oxo-5-[5-(pyridin-2-ylamino)pentanoylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid

C72H102Cl4N12O18 — CID 118531691

About 3-[[(2S)-6-[3-[2-[2-[2-[[4-[2-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-6-oxo-5-[5-(pyridin-2-ylamino)pentanoylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid

3-[[(2S)-6-[3-[2-[2-[2-[[4-[2-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-6-oxo-5-[5-(pyridin-2-ylamino)pentanoylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid (PubChem CID 118531691) has the molecular formula C72H102Cl4N12O18 and a molecular weight of 1565.49 g/mol. Its IUPAC name is 3-[[(2S)-6-[3-[2-[2-[2-[[4-[2-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-6-oxo-5-[5-(pyridin-2-ylamino)pentanoylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-6-[3-[2-[2-[2-[[4-[2-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-6-oxo-5-[5-(pyridin-2-ylamino)pentanoylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid
• PubChem CID: 118531691
• Molecular Formula: C72H102Cl4N12O18
• Molecular Weight: 1565.49 g/mol
• Exact Mass: 1562.62
• IUPAC Name: 3-[[(2S)-6-[3-[2-[2-[2-[[4-[2-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-6-oxo-5-[5-(pyridin-2-ylamino)pentanoylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid
• SMILES: O=C(O)CC(NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCNc1ccccn1)C(=O)NC(CC(=O)O)c1cc(Cl)cc(Cl)c1)NC(=O)CCCCNc1ccccn1)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C72H102Cl4N12O18/c73-53-43-51(44-54(74)47-53)59(49-69(95)96)87-71(99)57(85-67(93)17-5-11-25-79-61-15-3-9-23-77-61)13-1-7-27-81-65(91)21-31-101-35-39-105-41-37-103-33-29-83-63(89)19-20-64(90)84-30-34-104-38-42-106-40-36-102-32-22-66(92)82-28-8-2-14-58(86-68(94)18-6-12-26-80-62-16-4-10-24-78-62)72(100)88-60(50-70(97)98)52-45-55(75)48-56(76)46-52/h3-4,9-10,15-16,23-24,43-48,57-60H,1-2,5-8,11-14,17-22,25-42,49-50H2,(H,77,79)(H,78,80)(H,81,91)(H,82,92)(H,83,89)(H,84,90)(H,85,93)(H,86,94)(H,87,99)(H,88,100)(H,95,96)(H,97,98)/t57-,58-,59?,60?/m0/s1
• InChIKey: KARLQBCPWCWHKF-ONEUSBJBSA-N
• XLogP: 7.05
• TPSA: 412.62 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 61
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1565.49
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-6-[3-[2-[2-[2-[[4-[2-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-6-oxo-5-[5-(pyridin-2-ylamino)pentanoylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid?

The IUPAC name of 3-[[(2S)-6-[3-[2-[2-[2-[[4-[2-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-6-oxo-5-[5-(pyridin-2-ylamino)pentanoylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid (CID 118531691) is 3-[[(2S)-6-[3-[2-[2-[2-[[4-[2-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-6-oxo-5-[5-(pyridin-2-ylamino)pentanoylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid.

What is the SMILES notation for 3-[[(2S)-6-[3-[2-[2-[2-[[4-[2-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-6-oxo-5-[5-(pyridin-2-ylamino)pentanoylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid?

The canonical SMILES for 3-[[(2S)-6-[3-[2-[2-[2-[[4-[2-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-6-oxo-5-[5-(pyridin-2-ylamino)pentanoylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid is O=C(O)CC(NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCNc1ccccn1)C(=O)NC(CC(=O)O)c1cc(Cl)cc(Cl)c1)NC(=O)CCCCNc1ccccn1)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of 3-[[(2S)-6-[3-[2-[2-[2-[[4-[2-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-6-oxo-5-[5-(pyridin-2-ylamino)pentanoylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid?

The InChIKey is KARLQBCPWCWHKF-ONEUSBJBSA-N. The full InChI is InChI=1S/C72H102Cl4N12O18/c73-53-43-51(44-54(74)47-53)59(49-69(95)96)87-71(99)57(85-67(93)17-5-11-25-79-61-15-3-9-23-77-61)13-1-7-27-81-65(91)21-31-101-35-39-105-41-37-103-33-29-83-63(89)19-20-64(90)84-30-34-104-38-42-106-40-36-102-32-22-66(92)82-28-8-2-14-58(86-68(94)18-6-12-26-80-62-16-4-10-24-78-62)72(100)88-60(50-70(97)98)52-45-55(75)48-56(76)46-52/h3-4,9-10,15-16,23-24,43-48,57-60H,1-2,5-8,11-14,17-22,25-42,49-50H2,(H,77,79)(H,78,80)(H,81,91)(H,82,92)(H,83,89)(H,84,90)(H,85,93)(H,86,94)(H,87,99)(H,88,100)(H,95,96)(H,97,98)/t57-,58-,59?,60?/m0/s1.

What are the key properties of 3-[[(2S)-6-[3-[2-[2-[2-[[4-[2-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-6-oxo-5-[5-(pyridin-2-ylamino)pentanoylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid?

3-[[(2S)-6-[3-[2-[2-[2-[[4-[2-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-6-oxo-5-[5-(pyridin-2-ylamino)pentanoylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid has a molecular weight of 1565.49 g/mol, XLogP of 7.05, 61 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-6-[3-[2-[2-[2-[[4-[2-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-6-oxo-5-[5-(pyridin-2-ylamino)pentanoylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid is sourced from PubChem (CID 118531691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).