tert-butyl (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoate

C37H49N7O6 — CID 58845190

IUPACtert-butyl (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoate
SMILESCCN(CC)c1ncc(N(CC)C(=O)c2ccco2)c(N[C@@H](Cc2ccc(N3C(=O)N(C)C4(CCCCC4)C3=O)cc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C37H49N7O6/c1-8-42(9-2)34-38-24-28(43(10-3)31(45)29-15-14-22-49-29)30(40-34)39-27(32(46)50-36(4,5)6)23-25-16-18-26(19-17-25)44-33(47)37(41(7)35(44)48)20-12-11-13-21-37/h14-19,22,24,27H,8-13,20-21,23H2,1-7H3,(H,38,39,40)/t27-/m0/s1
InChIKeyGZBCSFKGPZHCQF-MHZLTWQESA-N
MW687.84 g/mol
LogP6.05
Rot. Bonds12

About tert-butyl (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoate

tert-butyl (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoate (PubChem CID 58845190) has the molecular formula C37H49N7O6 and a molecular weight of 687.84 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoate
PubChem CID58845190
Molecular FormulaC37H49N7O6
Molecular Weight687.84 g/mol
Exact Mass687.37
IUPAC Nametert-butyl (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoate
SMILESCCN(CC)c1ncc(N(CC)C(=O)c2ccco2)c(N[C@@H](Cc2ccc(N3C(=O)N(C)C4(CCCCC4)C3=O)cc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C37H49N7O6/c1-8-42(9-2)34-38-24-28(43(10-3)31(45)29-15-14-22-49-29)30(40-34)39-27(32(46)50-36(4,5)6)23-25-16-18-26(19-17-25)44-33(47)37(41(7)35(44)48)20-12-11-13-21-37/h14-19,22,24,27H,8-13,20-21,23H2,1-7H3,(H,38,39,40)/t27-/m0/s1
InChIKeyGZBCSFKGPZHCQF-MHZLTWQESA-N
XLogP6.05
TPSA141.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoate (CID 58845190) is tert-butyl (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoate is CCN(CC)c1ncc(N(CC)C(=O)c2ccco2)c(N[C@@H](Cc2ccc(N3C(=O)N(C)C4(CCCCC4)C3=O)cc2)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoate?
The InChIKey is GZBCSFKGPZHCQF-MHZLTWQESA-N. The full InChI is InChI=1S/C37H49N7O6/c1-8-42(9-2)34-38-24-28(43(10-3)31(45)29-15-14-22-49-29)30(40-34)39-27(32(46)50-36(4,5)6)23-25-16-18-26(19-17-25)44-33(47)37(41(7)35(44)48)20-12-11-13-21-37/h14-19,22,24,27H,8-13,20-21,23H2,1-7H3,(H,38,39,40)/t27-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoate?
tert-butyl (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoate has a molecular weight of 687.84 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoate is sourced from PubChem (CID 58845190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).