3-[[(2S)-6-[3-[2-[2-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid

C70H100Cl4N14O16 — CID 118531640

About 3-[[(2S)-6-[3-[2-[2-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid

3-[[(2S)-6-[3-[2-[2-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid (PubChem CID 118531640) has the molecular formula C70H100Cl4N14O16 and a molecular weight of 1535.46 g/mol. Its IUPAC name is 3-[[(2S)-6-[3-[2-[2-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]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-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid
• PubChem CID: 118531640
• Molecular Formula: C70H100Cl4N14O16
• Molecular Weight: 1535.46 g/mol
• Exact Mass: 1532.62
• IUPAC Name: 3-[[(2S)-6-[3-[2-[2-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]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)CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCC(=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/C70H100Cl4N14O16/c71-51-41-49(42-52(72)45-51)57(47-65(93)94)87-67(97)55(85-63(91)19-5-11-25-77-59-17-3-9-23-75-59)15-1-7-27-79-61(89)21-33-101-37-39-103-35-31-83-69(99)81-29-13-14-30-82-70(100)84-32-36-104-40-38-102-34-22-62(90)80-28-8-2-16-56(86-64(92)20-6-12-26-78-60-18-4-10-24-76-60)68(98)88-58(48-66(95)96)50-43-53(73)46-54(74)44-50/h3-4,9-10,17-18,23-24,41-46,55-58H,1-2,5-8,11-16,19-22,25-40,47-48H2,(H,75,77)(H,76,78)(H,79,89)(H,80,90)(H,85,91)(H,86,92)(H,87,97)(H,88,98)(H,93,94)(H,95,96)(H2,81,83,99)(H2,82,84,100)/t55-,56-,57?,58?/m0/s1
• InChIKey: OQQUOLNRCVVQOC-OJOJBBRISA-N
• XLogP: 7.39
• TPSA: 418.22 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 57
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1535.46
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

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-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]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-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid (CID 118531640) is 3-[[(2S)-6-[3-[2-[2-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]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-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]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-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]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)CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCC(=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-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid?

The InChIKey is OQQUOLNRCVVQOC-OJOJBBRISA-N. The full InChI is InChI=1S/C70H100Cl4N14O16/c71-51-41-49(42-52(72)45-51)57(47-65(93)94)87-67(97)55(85-63(91)19-5-11-25-77-59-17-3-9-23-75-59)15-1-7-27-79-61(89)21-33-101-37-39-103-35-31-83-69(99)81-29-13-14-30-82-70(100)84-32-36-104-40-38-102-34-22-62(90)80-28-8-2-16-56(86-64(92)20-6-12-26-78-60-18-4-10-24-76-60)68(98)88-58(48-66(95)96)50-43-53(73)46-54(74)44-50/h3-4,9-10,17-18,23-24,41-46,55-58H,1-2,5-8,11-16,19-22,25-40,47-48H2,(H,75,77)(H,76,78)(H,79,89)(H,80,90)(H,85,91)(H,86,92)(H,87,97)(H,88,98)(H,93,94)(H,95,96)(H2,81,83,99)(H2,82,84,100)/t55-,56-,57?,58?/m0/s1.

What are the key properties of 3-[[(2S)-6-[3-[2-[2-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid?

3-[[(2S)-6-[3-[2-[2-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid has a molecular weight of 1535.46 g/mol, XLogP of 7.39, 57 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-6-[3-[2-[2-[4-[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]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]propanoylamino]-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid is sourced from PubChem (CID 118531640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).