tert-butyl (3S)-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]pyrrolidine-1-carboxylate

C33H40Cl2N4O3S — CID 58007042

IUPACtert-butyl (3S)-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]pyrrolidine-1-carboxylate
SMILESCCN(C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H40Cl2N4O3S/c1-8-38(25-17-18-37(19-25)31(41)42-32(4,5)6)29(40)27-26(20(2)3)39-28(21-9-13-23(34)14-10-21)33(7,36-30(39)43-27)22-11-15-24(35)16-12-22/h9-16,20,25,28H,8,17-19H2,1-7H3/t25-,28+,33-/m0/s1
InChIKeyHIWKNJYHKLPDIF-OYRZRQNVSA-N
MW643.68 g/mol
LogP8.09
Rot. Bonds6

About tert-butyl (3S)-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]pyrrolidine-1-carboxylate

tert-butyl (3S)-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]pyrrolidine-1-carboxylate (PubChem CID 58007042) has the molecular formula C33H40Cl2N4O3S and a molecular weight of 643.68 g/mol. Its IUPAC name is tert-butyl (3S)-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]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-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]pyrrolidine-1-carboxylate
PubChem CID58007042
Molecular FormulaC33H40Cl2N4O3S
Molecular Weight643.68 g/mol
Exact Mass642.22
IUPAC Nametert-butyl (3S)-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]pyrrolidine-1-carboxylate
SMILESCCN(C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H40Cl2N4O3S/c1-8-38(25-17-18-37(19-25)31(41)42-32(4,5)6)29(40)27-26(20(2)3)39-28(21-9-13-23(34)14-10-21)33(7,36-30(39)43-27)22-11-15-24(35)16-12-22/h9-16,20,25,28H,8,17-19H2,1-7H3/t25-,28+,33-/m0/s1
InChIKeyHIWKNJYHKLPDIF-OYRZRQNVSA-N
XLogP8.09
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.68
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-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]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-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]pyrrolidine-1-carboxylate (CID 58007042) is tert-butyl (3S)-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]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-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]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-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]pyrrolidine-1-carboxylate is CCN(C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-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]pyrrolidine-1-carboxylate?
The InChIKey is HIWKNJYHKLPDIF-OYRZRQNVSA-N. The full InChI is InChI=1S/C33H40Cl2N4O3S/c1-8-38(25-17-18-37(19-25)31(41)42-32(4,5)6)29(40)27-26(20(2)3)39-28(21-9-13-23(34)14-10-21)33(7,36-30(39)43-27)22-11-15-24(35)16-12-22/h9-16,20,25,28H,8,17-19H2,1-7H3/t25-,28+,33-/m0/s1.
What are the key properties of tert-butyl (3S)-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]pyrrolidine-1-carboxylate?
tert-butyl (3S)-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]pyrrolidine-1-carboxylate has a molecular weight of 643.68 g/mol, XLogP of 8.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-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]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58007042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).