[1-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-4-fluoropyrrolidin-3-yl]-methylcarbamic acid

C34H38Cl2FN5O4S — CID 68806227

IUPAC[1-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-4-fluoropyrrolidin-3-yl]-methylcarbamic acid
SMILESCC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CC(F)C(N(C)C(=O)O)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C34H38Cl2FN5O4S/c1-18(2)27-28(31(44)41-19(3)6-15-25(41)30(43)40-16-24(37)26(17-40)39(5)33(45)46)47-32-38-34(4,21-9-13-23(36)14-10-21)29(42(27)32)20-7-11-22(35)12-8-20/h7-14,18-19,24-26,29H,6,15-17H2,1-5H3,(H,45,46)/t19-,24?,25+,26?,29-,34+/m1/s1
InChIKeyNZOMHQLNDNIIBJ-JHOJIQMKSA-N
MW702.68 g/mol
LogP6.77
Rot. Bonds6

About [1-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-4-fluoropyrrolidin-3-yl]-methylcarbamic acid

[1-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-4-fluoropyrrolidin-3-yl]-methylcarbamic acid (PubChem CID 68806227) has the molecular formula C34H38Cl2FN5O4S and a molecular weight of 702.68 g/mol. Its IUPAC name is [1-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-4-fluoropyrrolidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-4-fluoropyrrolidin-3-yl]-methylcarbamic acid
PubChem CID68806227
Molecular FormulaC34H38Cl2FN5O4S
Molecular Weight702.68 g/mol
Exact Mass701.20
IUPAC Name[1-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-4-fluoropyrrolidin-3-yl]-methylcarbamic acid
SMILESCC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CC(F)C(N(C)C(=O)O)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C34H38Cl2FN5O4S/c1-18(2)27-28(31(44)41-19(3)6-15-25(41)30(43)40-16-24(37)26(17-40)39(5)33(45)46)47-32-38-34(4,21-9-13-23(36)14-10-21)29(42(27)32)20-7-11-22(35)12-8-20/h7-14,18-19,24-26,29H,6,15-17H2,1-5H3,(H,45,46)/t19-,24?,25+,26?,29-,34+/m1/s1
InChIKeyNZOMHQLNDNIIBJ-JHOJIQMKSA-N
XLogP6.77
TPSA96.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.68
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-4-fluoropyrrolidin-3-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-4-fluoropyrrolidin-3-yl]-methylcarbamic acid?
The IUPAC name of [1-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-4-fluoropyrrolidin-3-yl]-methylcarbamic acid (CID 68806227) is [1-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-4-fluoropyrrolidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [1-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-4-fluoropyrrolidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [1-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-4-fluoropyrrolidin-3-yl]-methylcarbamic acid is CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CC(F)C(N(C)C(=O)O)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21.
What is the InChIKey of [1-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-4-fluoropyrrolidin-3-yl]-methylcarbamic acid?
The InChIKey is NZOMHQLNDNIIBJ-JHOJIQMKSA-N. The full InChI is InChI=1S/C34H38Cl2FN5O4S/c1-18(2)27-28(31(44)41-19(3)6-15-25(41)30(43)40-16-24(37)26(17-40)39(5)33(45)46)47-32-38-34(4,21-9-13-23(36)14-10-21)29(42(27)32)20-7-11-22(35)12-8-20/h7-14,18-19,24-26,29H,6,15-17H2,1-5H3,(H,45,46)/t19-,24?,25+,26?,29-,34+/m1/s1.
What are the key properties of [1-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-4-fluoropyrrolidin-3-yl]-methylcarbamic acid?
[1-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-4-fluoropyrrolidin-3-yl]-methylcarbamic acid has a molecular weight of 702.68 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-4-fluoropyrrolidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 68806227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).