bis[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl] oxalate

C36H54N8O10S2 — CID 90259459

IUPACbis[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl] oxalate
SMILESCC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)OC(=O)C(=O)OC(=O)[C@H](CCN2CCOCC2)NC(=O)N(C)Cc2csc(C(C)C)n2)cs1
InChIInChI=1S/C36H54N8O10S2/c1-23(2)29-37-25(21-55-29)19-41(5)35(49)39-27(7-9-43-11-15-51-16-12-43)31(45)53-33(47)34(48)54-32(46)28(8-10-44-13-17-52-18-14-44)40-36(50)42(6)20-26-22-56-30(38-26)24(3)4/h21-24,27-28H,7-20H2,1-6H3,(H,39,49)(H,40,50)/t27-,28-/m0/s1
InChIKeyIYDCYEFXXSUZKK-NSOVKSMOSA-N
MW823.01 g/mol
LogP2.15
Rot. Bonds16

About bis[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl] oxalate

bis[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl] oxalate (PubChem CID 90259459) has the molecular formula C36H54N8O10S2 and a molecular weight of 823.01 g/mol. Its IUPAC name is bis[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl] oxalate.

Molecular Properties

Compound Namebis[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl] oxalate
PubChem CID90259459
Molecular FormulaC36H54N8O10S2
Molecular Weight823.01 g/mol
Exact Mass822.34
IUPAC Namebis[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl] oxalate
SMILESCC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)OC(=O)C(=O)OC(=O)[C@H](CCN2CCOCC2)NC(=O)N(C)Cc2csc(C(C)C)n2)cs1
InChIInChI=1S/C36H54N8O10S2/c1-23(2)29-37-25(21-55-29)19-41(5)35(49)39-27(7-9-43-11-15-51-16-12-43)31(45)53-33(47)34(48)54-32(46)28(8-10-44-13-17-52-18-14-44)40-36(50)42(6)20-26-22-56-30(38-26)24(3)4/h21-24,27-28H,7-20H2,1-6H3,(H,39,49)(H,40,50)/t27-,28-/m0/s1
InChIKeyIYDCYEFXXSUZKK-NSOVKSMOSA-N
XLogP2.15
TPSA202.14 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.01
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl] oxalate?
The IUPAC name of bis[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl] oxalate (CID 90259459) is bis[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl] oxalate.
What is the SMILES notation for bis[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl] oxalate?
The canonical SMILES for bis[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl] oxalate is CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)OC(=O)C(=O)OC(=O)[C@H](CCN2CCOCC2)NC(=O)N(C)Cc2csc(C(C)C)n2)cs1.
What is the InChIKey of bis[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl] oxalate?
The InChIKey is IYDCYEFXXSUZKK-NSOVKSMOSA-N. The full InChI is InChI=1S/C36H54N8O10S2/c1-23(2)29-37-25(21-55-29)19-41(5)35(49)39-27(7-9-43-11-15-51-16-12-43)31(45)53-33(47)34(48)54-32(46)28(8-10-44-13-17-52-18-14-44)40-36(50)42(6)20-26-22-56-30(38-26)24(3)4/h21-24,27-28H,7-20H2,1-6H3,(H,39,49)(H,40,50)/t27-,28-/m0/s1.
What are the key properties of bis[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl] oxalate?
bis[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl] oxalate has a molecular weight of 823.01 g/mol, XLogP of 2.15, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl] oxalate is sourced from PubChem (CID 90259459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).