tert-butyl (4R)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]-4-hydroxypyrrolidine-1-carboxylate

C33H40Cl2N4O4S — CID 58006968

IUPACtert-butyl (4R)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]-4-hydroxypyrrolidine-1-carboxylate
SMILESCCN(C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1)C1CN(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C33H40Cl2N4O4S/c1-8-38(24-17-37(18-25(24)40)31(42)43-32(4,5)6)29(41)27-26(19(2)3)39-28(20-9-13-22(34)14-10-20)33(7,36-30(39)44-27)21-11-15-23(35)16-12-21/h9-16,19,24-25,28,40H,8,17-18H2,1-7H3/t24?,25-,28-,33+/m1/s1
InChIKeyXJSHFGPOKLORAN-NSOQRXFKSA-N
MW659.68 g/mol
LogP7.06
Rot. Bonds6

About tert-butyl (4R)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (4R)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 58006968) has the molecular formula C33H40Cl2N4O4S and a molecular weight of 659.68 g/mol. Its IUPAC name is tert-butyl (4R)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID58006968
Molecular FormulaC33H40Cl2N4O4S
Molecular Weight659.68 g/mol
Exact Mass658.21
IUPAC Nametert-butyl (4R)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]-4-hydroxypyrrolidine-1-carboxylate
SMILESCCN(C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1)C1CN(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C33H40Cl2N4O4S/c1-8-38(24-17-37(18-25(24)40)31(42)43-32(4,5)6)29(41)27-26(19(2)3)39-28(20-9-13-22(34)14-10-20)33(7,36-30(39)44-27)21-11-15-23(35)16-12-21/h9-16,19,24-25,28,40H,8,17-18H2,1-7H3/t24?,25-,28-,33+/m1/s1
InChIKeyXJSHFGPOKLORAN-NSOQRXFKSA-N
XLogP7.06
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.68
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4R)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]-4-hydroxypyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]-4-hydroxypyrrolidine-1-carboxylate (CID 58006968) is tert-butyl (4R)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]-4-hydroxypyrrolidine-1-carboxylate is CCN(C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1)C1CN(C(=O)OC(C)(C)C)C[C@H]1O.
What is the InChIKey of tert-butyl (4R)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is XJSHFGPOKLORAN-NSOQRXFKSA-N. The full InChI is InChI=1S/C33H40Cl2N4O4S/c1-8-38(24-17-37(18-25(24)40)31(42)43-32(4,5)6)29(41)27-26(19(2)3)39-28(20-9-13-22(34)14-10-20)33(7,36-30(39)44-27)21-11-15-23(35)16-12-21/h9-16,19,24-25,28,40H,8,17-18H2,1-7H3/t24?,25-,28-,33+/m1/s1.
What are the key properties of tert-butyl (4R)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (4R)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 659.68 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 58006968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).