tert-butyl N-[(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]carbamate

C38H46Cl2FN5O4S — CID 58006867

About tert-butyl N-[(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]carbamate

tert-butyl N-[(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]carbamate (PubChem CID 58006867) has the molecular formula C38H46Cl2FN5O4S and a molecular weight of 758.79 g/mol. Its IUPAC name is tert-butyl N-[(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]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(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]carbamate
• PubChem CID: 58006867
• Molecular Formula: C38H46Cl2FN5O4S
• Molecular Weight: 758.79 g/mol
• Exact Mass: 757.26
• IUPAC Name: tert-butyl N-[(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]carbamate
• SMILES: CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2C[C@H](CF)[C@H](NC(=O)OC(C)(C)C)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
• InChI: InChI=1S/C38H46Cl2FN5O4S/c1-21(2)30-31(51-35-43-38(7,25-11-15-27(40)16-12-25)32(46(30)35)23-9-13-26(39)14-10-23)34(48)45-22(3)8-17-29(45)33(47)44-19-24(18-41)28(20-44)42-36(49)50-37(4,5)6/h9-16,21-22,24,28-29,32H,8,17-20H2,1-7H3,(H,42,49)/t22-,24+,28-,29+,32-,38+/m1/s1
• InChIKey: WOWGXENXLWKHHJ-QWOYYHSDSA-N
• XLogP: 7.94
• TPSA: 94.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.79
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(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]carbamate?

The IUPAC name of tert-butyl N-[(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]carbamate (CID 58006867) is tert-butyl N-[(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]carbamate.

What is the SMILES notation for tert-butyl N-[(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]carbamate?

The canonical SMILES for tert-butyl N-[(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]carbamate is CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2C[C@H](CF)[C@H](NC(=O)OC(C)(C)C)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21.

What is the InChIKey of tert-butyl N-[(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]carbamate?

The InChIKey is WOWGXENXLWKHHJ-QWOYYHSDSA-N. The full InChI is InChI=1S/C38H46Cl2FN5O4S/c1-21(2)30-31(51-35-43-38(7,25-11-15-27(40)16-12-25)32(46(30)35)23-9-13-26(39)14-10-23)34(48)45-22(3)8-17-29(45)33(47)44-19-24(18-41)28(20-44)42-36(49)50-37(4,5)6/h9-16,21-22,24,28-29,32H,8,17-20H2,1-7H3,(H,42,49)/t22-,24+,28-,29+,32-,38+/m1/s1.

What are the key properties of tert-butyl N-[(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]carbamate?

tert-butyl N-[(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]carbamate has a molecular weight of 758.79 g/mol, XLogP of 7.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(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]carbamate is sourced from PubChem (CID 58006867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).