methyl 3-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate

C39H52N6O9S — CID 90309830

About methyl 3-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate

methyl 3-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate (PubChem CID 90309830) has the molecular formula C39H52N6O9S and a molecular weight of 780.94 g/mol. Its IUPAC name is methyl 3-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
• PubChem CID: 90309830
• Molecular Formula: C39H52N6O9S
• Molecular Weight: 780.94 g/mol
• Exact Mass: 780.35
• IUPAC Name: methyl 3-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
• SMILES: COC(=O)C(CNS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCNC(=O)OCc2ccccc2)cc1C)NC(=O)CCCCc1ccc2c(n1)NCCC2
• InChI: InChI=1S/C39H52N6O9S/c1-27-23-32(53-22-10-16-34(46)40-20-21-42-39(49)54-26-29-11-5-4-6-12-29)24-28(2)36(27)55(50,51)43-25-33(38(48)52-3)45-35(47)15-8-7-14-31-18-17-30-13-9-19-41-37(30)44-31/h4-6,11-12,17-18,23-24,33,43H,7-10,13-16,19-22,25-26H2,1-3H3,(H,40,46)(H,41,44)(H,42,49)(H,45,47)
• InChIKey: LRTSGGTWGDWIKL-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 203.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.94
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate?

The IUPAC name of methyl 3-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate (CID 90309830) is methyl 3-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate.

What is the SMILES notation for methyl 3-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate?

The canonical SMILES for methyl 3-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate is COC(=O)C(CNS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCNC(=O)OCc2ccccc2)cc1C)NC(=O)CCCCc1ccc2c(n1)NCCC2.

What is the InChIKey of methyl 3-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate?

The InChIKey is LRTSGGTWGDWIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N6O9S/c1-27-23-32(53-22-10-16-34(46)40-20-21-42-39(49)54-26-29-11-5-4-6-12-29)24-28(2)36(27)55(50,51)43-25-33(38(48)52-3)45-35(47)15-8-7-14-31-18-17-30-13-9-19-41-37(30)44-31/h4-6,11-12,17-18,23-24,33,43H,7-10,13-16,19-22,25-26H2,1-3H3,(H,40,46)(H,41,44)(H,42,49)(H,45,47).

What are the key properties of methyl 3-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate?

methyl 3-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate has a molecular weight of 780.94 g/mol, XLogP of 3.61, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate is sourced from PubChem (CID 90309830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).