2-[2-(2-bromo-1,1-dimethoxyethyl)-5-methyl-1,3-oxazol-4-yl]-N-[(2R,3S)-1-[[(2S)-1-[[(1S)-1-[4-(4-carbamothioyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-5-phenyl-1,3-oxazole-4-carboxamide

C43H55BrN8O10S — CID 25107909

IUPAC2-[2-(2-bromo-1,1-dimethoxyethyl)-5-methyl-1,3-oxazol-4-yl]-N-[(2R,3S)-1-[[(2S)-1-[[(1S)-1-[4-(4-carbamothioyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-5-phenyl-1,3-oxazole-4-carboxamide
SMILESCC[C@H](C)[C@@H](NC(=O)c1nc(-c2nc(C(CBr)(OC)OC)oc2C)oc1-c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](COC(C)(C)C)c1nc(-c2nc(C(N)=S)co2)c(C)o1)C(C)C
InChIInChI=1S/C43H55BrN8O10S/c1-12-22(4)29(49-37(55)32-33(25-16-14-13-15-17-25)62-40(51-32)31-24(6)61-41(52-31)43(20-44,56-10)57-11)36(54)48-28(21(2)3)35(53)46-27(19-59-42(7,8)9)38-50-30(23(5)60-38)39-47-26(18-58-39)34(45)63/h13-18,21-22,27-29H,12,19-20H2,1-11H3,(H2,45,63)(H,46,53)(H,48,54)(H,49,55)/t22-,27-,28-,29+/m0/s1
InChIKeyYODRICZSRPGIDX-FQZUIQCPSA-N
MW955.93 g/mol
LogP6.69
Rot. Bonds20

About 2-[2-(2-bromo-1,1-dimethoxyethyl)-5-methyl-1,3-oxazol-4-yl]-N-[(2R,3S)-1-[[(2S)-1-[[(1S)-1-[4-(4-carbamothioyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-5-phenyl-1,3-oxazole-4-carboxamide

2-[2-(2-bromo-1,1-dimethoxyethyl)-5-methyl-1,3-oxazol-4-yl]-N-[(2R,3S)-1-[[(2S)-1-[[(1S)-1-[4-(4-carbamothioyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-5-phenyl-1,3-oxazole-4-carboxamide (PubChem CID 25107909) has the molecular formula C43H55BrN8O10S and a molecular weight of 955.93 g/mol. Its IUPAC name is 2-[2-(2-bromo-1,1-dimethoxyethyl)-5-methyl-1,3-oxazol-4-yl]-N-[(2R,3S)-1-[[(2S)-1-[[(1S)-1-[4-(4-carbamothioyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-5-phenyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(2-bromo-1,1-dimethoxyethyl)-5-methyl-1,3-oxazol-4-yl]-N-[(2R,3S)-1-[[(2S)-1-[[(1S)-1-[4-(4-carbamothioyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-5-phenyl-1,3-oxazole-4-carboxamide
PubChem CID25107909
Molecular FormulaC43H55BrN8O10S
Molecular Weight955.93 g/mol
Exact Mass954.29
IUPAC Name2-[2-(2-bromo-1,1-dimethoxyethyl)-5-methyl-1,3-oxazol-4-yl]-N-[(2R,3S)-1-[[(2S)-1-[[(1S)-1-[4-(4-carbamothioyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-5-phenyl-1,3-oxazole-4-carboxamide
SMILESCC[C@H](C)[C@@H](NC(=O)c1nc(-c2nc(C(CBr)(OC)OC)oc2C)oc1-c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](COC(C)(C)C)c1nc(-c2nc(C(N)=S)co2)c(C)o1)C(C)C
InChIInChI=1S/C43H55BrN8O10S/c1-12-22(4)29(49-37(55)32-33(25-16-14-13-15-17-25)62-40(51-32)31-24(6)61-41(52-31)43(20-44,56-10)57-11)36(54)48-28(21(2)3)35(53)46-27(19-59-42(7,8)9)38-50-30(23(5)60-38)39-47-26(18-58-39)34(45)63/h13-18,21-22,27-29H,12,19-20H2,1-11H3,(H2,45,63)(H,46,53)(H,48,54)(H,49,55)/t22-,27-,28-,29+/m0/s1
InChIKeyYODRICZSRPGIDX-FQZUIQCPSA-N
XLogP6.69
TPSA245.13 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.93
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[2-(2-bromo-1,1-dimethoxyethyl)-5-methyl-1,3-oxazol-4-yl]-N-[(2R,3S)-1-[[(2S)-1-[[(1S)-1-[4-(4-carbamothioyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-5-phenyl-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-1,1-dimethoxyethyl)-5-methyl-1,3-oxazol-4-yl]-N-[(2R,3S)-1-[[(2S)-1-[[(1S)-1-[4-(4-carbamothioyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-5-phenyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[2-(2-bromo-1,1-dimethoxyethyl)-5-methyl-1,3-oxazol-4-yl]-N-[(2R,3S)-1-[[(2S)-1-[[(1S)-1-[4-(4-carbamothioyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-5-phenyl-1,3-oxazole-4-carboxamide (CID 25107909) is 2-[2-(2-bromo-1,1-dimethoxyethyl)-5-methyl-1,3-oxazol-4-yl]-N-[(2R,3S)-1-[[(2S)-1-[[(1S)-1-[4-(4-carbamothioyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-5-phenyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[2-(2-bromo-1,1-dimethoxyethyl)-5-methyl-1,3-oxazol-4-yl]-N-[(2R,3S)-1-[[(2S)-1-[[(1S)-1-[4-(4-carbamothioyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-5-phenyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[2-(2-bromo-1,1-dimethoxyethyl)-5-methyl-1,3-oxazol-4-yl]-N-[(2R,3S)-1-[[(2S)-1-[[(1S)-1-[4-(4-carbamothioyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-5-phenyl-1,3-oxazole-4-carboxamide is CC[C@H](C)[C@@H](NC(=O)c1nc(-c2nc(C(CBr)(OC)OC)oc2C)oc1-c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](COC(C)(C)C)c1nc(-c2nc(C(N)=S)co2)c(C)o1)C(C)C.
What is the InChIKey of 2-[2-(2-bromo-1,1-dimethoxyethyl)-5-methyl-1,3-oxazol-4-yl]-N-[(2R,3S)-1-[[(2S)-1-[[(1S)-1-[4-(4-carbamothioyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-5-phenyl-1,3-oxazole-4-carboxamide?
The InChIKey is YODRICZSRPGIDX-FQZUIQCPSA-N. The full InChI is InChI=1S/C43H55BrN8O10S/c1-12-22(4)29(49-37(55)32-33(25-16-14-13-15-17-25)62-40(51-32)31-24(6)61-41(52-31)43(20-44,56-10)57-11)36(54)48-28(21(2)3)35(53)46-27(19-59-42(7,8)9)38-50-30(23(5)60-38)39-47-26(18-58-39)34(45)63/h13-18,21-22,27-29H,12,19-20H2,1-11H3,(H2,45,63)(H,46,53)(H,48,54)(H,49,55)/t22-,27-,28-,29+/m0/s1.
What are the key properties of 2-[2-(2-bromo-1,1-dimethoxyethyl)-5-methyl-1,3-oxazol-4-yl]-N-[(2R,3S)-1-[[(2S)-1-[[(1S)-1-[4-(4-carbamothioyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-5-phenyl-1,3-oxazole-4-carboxamide?
2-[2-(2-bromo-1,1-dimethoxyethyl)-5-methyl-1,3-oxazol-4-yl]-N-[(2R,3S)-1-[[(2S)-1-[[(1S)-1-[4-(4-carbamothioyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-5-phenyl-1,3-oxazole-4-carboxamide has a molecular weight of 955.93 g/mol, XLogP of 6.69, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-1,1-dimethoxyethyl)-5-methyl-1,3-oxazol-4-yl]-N-[(2R,3S)-1-[[(2S)-1-[[(1S)-1-[4-(4-carbamothioyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-5-phenyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 25107909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).