[(3S,4S)-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-(fluoromethyl)pyrrolidin-3-yl]-tert-butylcarbamic acid

C38H46Cl2FN5O4S — CID 90950692

IUPAC[(3S,4S)-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-(fluoromethyl)pyrrolidin-3-yl]-tert-butylcarbamic acid
SMILESCC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2C[C@H](CF)[C@H](N(C(=O)O)C(C)(C)C)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C38H46Cl2FN5O4S/c1-21(2)30-31(51-35-42-38(7,25-11-15-27(40)16-12-25)32(45(30)35)23-9-13-26(39)14-10-23)34(48)44-22(3)8-17-28(44)33(47)43-19-24(18-41)29(20-43)46(36(49)50)37(4,5)6/h9-16,21-22,24,28-29,32H,8,17-20H2,1-7H3,(H,49,50)/t22-,24+,28+,29-,32-,38+/m1/s1
InChIKeyXKGHFLJTJICBHF-BSAIQSHSSA-N
MW758.79 g/mol
LogP8.19
Rot. Bonds7

About [(3S,4S)-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-(fluoromethyl)pyrrolidin-3-yl]-tert-butylcarbamic acid

[(3S,4S)-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-(fluoromethyl)pyrrolidin-3-yl]-tert-butylcarbamic acid (PubChem CID 90950692) has the molecular formula C38H46Cl2FN5O4S and a molecular weight of 758.79 g/mol. Its IUPAC name is [(3S,4S)-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-(fluoromethyl)pyrrolidin-3-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(3S,4S)-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-(fluoromethyl)pyrrolidin-3-yl]-tert-butylcarbamic acid
PubChem CID90950692
Molecular FormulaC38H46Cl2FN5O4S
Molecular Weight758.79 g/mol
Exact Mass757.26
IUPAC Name[(3S,4S)-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-(fluoromethyl)pyrrolidin-3-yl]-tert-butylcarbamic acid
SMILESCC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2C[C@H](CF)[C@H](N(C(=O)O)C(C)(C)C)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C38H46Cl2FN5O4S/c1-21(2)30-31(51-35-42-38(7,25-11-15-27(40)16-12-25)32(45(30)35)23-9-13-26(39)14-10-23)34(48)44-22(3)8-17-28(44)33(47)43-19-24(18-41)29(20-43)46(36(49)50)37(4,5)6/h9-16,21-22,24,28-29,32H,8,17-20H2,1-7H3,(H,49,50)/t22-,24+,28+,29-,32-,38+/m1/s1
InChIKeyXKGHFLJTJICBHF-BSAIQSHSSA-N
XLogP8.19
TPSA96.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.79
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,4S)-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-(fluoromethyl)pyrrolidin-3-yl]-tert-butylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-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-(fluoromethyl)pyrrolidin-3-yl]-tert-butylcarbamic acid?
The IUPAC name of [(3S,4S)-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-(fluoromethyl)pyrrolidin-3-yl]-tert-butylcarbamic acid (CID 90950692) is [(3S,4S)-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-(fluoromethyl)pyrrolidin-3-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(3S,4S)-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-(fluoromethyl)pyrrolidin-3-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(3S,4S)-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-(fluoromethyl)pyrrolidin-3-yl]-tert-butylcarbamic acid is CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2C[C@H](CF)[C@H](N(C(=O)O)C(C)(C)C)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21.
What is the InChIKey of [(3S,4S)-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-(fluoromethyl)pyrrolidin-3-yl]-tert-butylcarbamic acid?
The InChIKey is XKGHFLJTJICBHF-BSAIQSHSSA-N. The full InChI is InChI=1S/C38H46Cl2FN5O4S/c1-21(2)30-31(51-35-42-38(7,25-11-15-27(40)16-12-25)32(45(30)35)23-9-13-26(39)14-10-23)34(48)44-22(3)8-17-28(44)33(47)43-19-24(18-41)29(20-43)46(36(49)50)37(4,5)6/h9-16,21-22,24,28-29,32H,8,17-20H2,1-7H3,(H,49,50)/t22-,24+,28+,29-,32-,38+/m1/s1.
What are the key properties of [(3S,4S)-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-(fluoromethyl)pyrrolidin-3-yl]-tert-butylcarbamic acid?
[(3S,4S)-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-(fluoromethyl)pyrrolidin-3-yl]-tert-butylcarbamic acid has a molecular weight of 758.79 g/mol, XLogP of 8.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-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-(fluoromethyl)pyrrolidin-3-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 90950692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).