tert-butyl 7-[6-[[(2R)-2-[[2,6-dimethyl-4-[4-[2-(2-methylbutan-2-ylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C42H66N6O9S — CID 170265900

About tert-butyl 7-[6-[[(2R)-2-[[2,6-dimethyl-4-[4-[2-(2-methylbutan-2-ylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[6-[[(2R)-2-[[2,6-dimethyl-4-[4-[2-(2-methylbutan-2-ylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 170265900) has the molecular formula C42H66N6O9S and a molecular weight of 831.09 g/mol. Its IUPAC name is tert-butyl 7-[6-[[(2R)-2-[[2,6-dimethyl-4-[4-[2-(2-methylbutan-2-ylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[6-[[(2R)-2-[[2,6-dimethyl-4-[4-[2-(2-methylbutan-2-ylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• PubChem CID: 170265900
• Molecular Formula: C42H66N6O9S
• Molecular Weight: 831.09 g/mol
• Exact Mass: 830.46
• IUPAC Name: tert-butyl 7-[6-[[(2R)-2-[[2,6-dimethyl-4-[4-[2-(2-methylbutan-2-ylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• SMILES: CCC(C)(C)NCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)CCCCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C(=O)OC)c(C)c1
• InChI: InChI=1S/C42H66N6O9S/c1-10-42(7,8)45-23-22-43-35(49)19-15-25-56-33-26-29(2)37(30(3)27-33)58(53,54)47-34(39(51)55-9)28-44-36(50)18-13-11-12-17-32-21-20-31-16-14-24-48(38(31)46-32)40(52)57-41(4,5)6/h20-21,26-27,34,45,47H,10-19,22-25,28H2,1-9H3,(H,43,49)(H,44,50)/t34-/m1/s1
• InChIKey: YZJGMLYDPSBYLD-UUWRZZSWSA-N
• XLogP: 5.18
• TPSA: 194.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.09
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
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 tert-butyl 7-[6-[[(2R)-2-[[2,6-dimethyl-4-[4-[2-(2-methylbutan-2-ylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The IUPAC name of tert-butyl 7-[6-[[(2R)-2-[[2,6-dimethyl-4-[4-[2-(2-methylbutan-2-ylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 170265900) is tert-butyl 7-[6-[[(2R)-2-[[2,6-dimethyl-4-[4-[2-(2-methylbutan-2-ylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[6-[[(2R)-2-[[2,6-dimethyl-4-[4-[2-(2-methylbutan-2-ylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[6-[[(2R)-2-[[2,6-dimethyl-4-[4-[2-(2-methylbutan-2-ylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CCC(C)(C)NCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)CCCCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C(=O)OC)c(C)c1.

What is the InChIKey of tert-butyl 7-[6-[[(2R)-2-[[2,6-dimethyl-4-[4-[2-(2-methylbutan-2-ylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The InChIKey is YZJGMLYDPSBYLD-UUWRZZSWSA-N. The full InChI is InChI=1S/C42H66N6O9S/c1-10-42(7,8)45-23-22-43-35(49)19-15-25-56-33-26-29(2)37(30(3)27-33)58(53,54)47-34(39(51)55-9)28-44-36(50)18-13-11-12-17-32-21-20-31-16-14-24-48(38(31)46-32)40(52)57-41(4,5)6/h20-21,26-27,34,45,47H,10-19,22-25,28H2,1-9H3,(H,43,49)(H,44,50)/t34-/m1/s1.

What are the key properties of tert-butyl 7-[6-[[(2R)-2-[[2,6-dimethyl-4-[4-[2-(2-methylbutan-2-ylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

tert-butyl 7-[6-[[(2R)-2-[[2,6-dimethyl-4-[4-[2-(2-methylbutan-2-ylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 831.09 g/mol, XLogP of 5.18, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[6-[[(2R)-2-[[2,6-dimethyl-4-[4-[2-(2-methylbutan-2-ylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 170265900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).