[(1S)-2-[[3-[[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate

C43H52N2O9Si — CID 23628897

IUPAC[(1S)-2-[[3-[[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
SMILESC=C(NC(=O)[C@@H](OC(=O)c1cc(OC)cc2c(C)cccc12)[C@@]1(C)CO1)C(=O)N[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(OC)OC
InChIInChI=1S/C43H52N2O9Si/c1-28-18-17-23-33-34(28)24-30(49-8)25-35(33)40(48)54-37(42(6)27-52-42)39(47)44-29(2)38(46)45-36(43(7,50-9)51-10)26-53-55(41(3,4)5,31-19-13-11-14-20-31)32-21-15-12-16-22-32/h11-25,36-37H,2,26-27H2,1,3-10H3,(H,44,47)(H,45,46)/t36-,37-,42-/m1/s1
InChIKeyMTHNKTONPREJDF-PUJUZMEHSA-N
MW768.98 g/mol
LogP5.17
Rot. Bonds16

About [(1S)-2-[[3-[[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate

[(1S)-2-[[3-[[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate (PubChem CID 23628897) has the molecular formula C43H52N2O9Si and a molecular weight of 768.98 g/mol. Its IUPAC name is [(1S)-2-[[3-[[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate.

Molecular Properties

Compound Name[(1S)-2-[[3-[[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
PubChem CID23628897
Molecular FormulaC43H52N2O9Si
Molecular Weight768.98 g/mol
Exact Mass768.34
IUPAC Name[(1S)-2-[[3-[[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
SMILESC=C(NC(=O)[C@@H](OC(=O)c1cc(OC)cc2c(C)cccc12)[C@@]1(C)CO1)C(=O)N[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(OC)OC
InChIInChI=1S/C43H52N2O9Si/c1-28-18-17-23-33-34(28)24-30(49-8)25-35(33)40(48)54-37(42(6)27-52-42)39(47)44-29(2)38(46)45-36(43(7,50-9)51-10)26-53-55(41(3,4)5,31-19-13-11-14-20-31)32-21-15-12-16-22-32/h11-25,36-37H,2,26-27H2,1,3-10H3,(H,44,47)(H,45,46)/t36-,37-,42-/m1/s1
InChIKeyMTHNKTONPREJDF-PUJUZMEHSA-N
XLogP5.17
TPSA133.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.98
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S)-2-[[3-[[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[3-[[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate?
The IUPAC name of [(1S)-2-[[3-[[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate (CID 23628897) is [(1S)-2-[[3-[[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate.
What is the SMILES notation for [(1S)-2-[[3-[[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate?
The canonical SMILES for [(1S)-2-[[3-[[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate is C=C(NC(=O)[C@@H](OC(=O)c1cc(OC)cc2c(C)cccc12)[C@@]1(C)CO1)C(=O)N[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(OC)OC.
What is the InChIKey of [(1S)-2-[[3-[[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate?
The InChIKey is MTHNKTONPREJDF-PUJUZMEHSA-N. The full InChI is InChI=1S/C43H52N2O9Si/c1-28-18-17-23-33-34(28)24-30(49-8)25-35(33)40(48)54-37(42(6)27-52-42)39(47)44-29(2)38(46)45-36(43(7,50-9)51-10)26-53-55(41(3,4)5,31-19-13-11-14-20-31)32-21-15-12-16-22-32/h11-25,36-37H,2,26-27H2,1,3-10H3,(H,44,47)(H,45,46)/t36-,37-,42-/m1/s1.
What are the key properties of [(1S)-2-[[3-[[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate?
[(1S)-2-[[3-[[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate has a molecular weight of 768.98 g/mol, XLogP of 5.17, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[[3-[[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate is sourced from PubChem (CID 23628897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).