tert-butyl 7-[6-[[(2S)-2-[[4-[4-(4,4-dimethylpentylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C42H65N5O9S — CID 161214223

IUPACtert-butyl 7-[6-[[(2S)-2-[[4-[4-(4,4-dimethylpentylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCOC(=O)[C@H](CNC(=O)CCCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCCC(C)(C)C)cc1C
InChIInChI=1S/C42H65N5O9S/c1-29-26-33(55-25-14-19-35(48)43-23-15-22-41(3,4)5)27-30(2)37(29)57(52,53)46-34(39(50)54-9)28-44-36(49)18-12-10-11-17-32-21-20-31-16-13-24-47(38(31)45-32)40(51)56-42(6,7)8/h20-21,26-27,34,46H,10-19,22-25,28H2,1-9H3,(H,43,48)(H,44,49)/t34-/m0/s1
InChIKeyRVIFEQMCQMZATG-UMSFTDKQSA-N
MW816.07 g/mol
LogP6.23
Rot. Bonds20

About tert-butyl 7-[6-[[(2S)-2-[[4-[4-(4,4-dimethylpentylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[6-[[(2S)-2-[[4-[4-(4,4-dimethylpentylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 161214223) has the molecular formula C42H65N5O9S and a molecular weight of 816.07 g/mol. Its IUPAC name is tert-butyl 7-[6-[[(2S)-2-[[4-[4-(4,4-dimethylpentylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-[[(2S)-2-[[4-[4-(4,4-dimethylpentylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID161214223
Molecular FormulaC42H65N5O9S
Molecular Weight816.07 g/mol
Exact Mass815.45
IUPAC Nametert-butyl 7-[6-[[(2S)-2-[[4-[4-(4,4-dimethylpentylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCOC(=O)[C@H](CNC(=O)CCCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCCC(C)(C)C)cc1C
InChIInChI=1S/C42H65N5O9S/c1-29-26-33(55-25-14-19-35(48)43-23-15-22-41(3,4)5)27-30(2)37(29)57(52,53)46-34(39(50)54-9)28-44-36(49)18-12-10-11-17-32-21-20-31-16-13-24-47(38(31)45-32)40(51)56-42(6,7)8/h20-21,26-27,34,46H,10-19,22-25,28H2,1-9H3,(H,43,48)(H,44,49)/t34-/m0/s1
InChIKeyRVIFEQMCQMZATG-UMSFTDKQSA-N
XLogP6.23
TPSA182.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.07
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[6-[[(2S)-2-[[4-[4-(4,4-dimethylpentylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-[[(2S)-2-[[4-[4-(4,4-dimethylpentylamino)-4-oxobutoxy]-2,6-dimethylphenyl]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-[[(2S)-2-[[4-[4-(4,4-dimethylpentylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 161214223) is tert-butyl 7-[6-[[(2S)-2-[[4-[4-(4,4-dimethylpentylamino)-4-oxobutoxy]-2,6-dimethylphenyl]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-[[(2S)-2-[[4-[4-(4,4-dimethylpentylamino)-4-oxobutoxy]-2,6-dimethylphenyl]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-[[(2S)-2-[[4-[4-(4,4-dimethylpentylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is COC(=O)[C@H](CNC(=O)CCCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCCC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl 7-[6-[[(2S)-2-[[4-[4-(4,4-dimethylpentylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is RVIFEQMCQMZATG-UMSFTDKQSA-N. The full InChI is InChI=1S/C42H65N5O9S/c1-29-26-33(55-25-14-19-35(48)43-23-15-22-41(3,4)5)27-30(2)37(29)57(52,53)46-34(39(50)54-9)28-44-36(49)18-12-10-11-17-32-21-20-31-16-13-24-47(38(31)45-32)40(51)56-42(6,7)8/h20-21,26-27,34,46H,10-19,22-25,28H2,1-9H3,(H,43,48)(H,44,49)/t34-/m0/s1.
What are the key properties of tert-butyl 7-[6-[[(2S)-2-[[4-[4-(4,4-dimethylpentylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-[6-[[(2S)-2-[[4-[4-(4,4-dimethylpentylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 816.07 g/mol, XLogP of 6.23, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-[[(2S)-2-[[4-[4-(4,4-dimethylpentylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-6-oxohexyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 161214223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).