tert-butyl N-[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]-N-methylcarbamate

C38H46Cl2FN5O4S — CID 58006931

About tert-butyl N-[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]-N-methylcarbamate

tert-butyl N-[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]-N-methylcarbamate (PubChem CID 58006931) has the molecular formula C38H46Cl2FN5O4S and a molecular weight of 758.79 g/mol. Its IUPAC name is tert-butyl N-[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]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[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]-N-methylcarbamate
• PubChem CID: 58006931
• Molecular Formula: C38H46Cl2FN5O4S
• Molecular Weight: 758.79 g/mol
• Exact Mass: 757.26
• IUPAC Name: tert-butyl N-[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]-N-methylcarbamate
• SMILES: CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CC(F)C(N(C)C(=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(51-35-42-38(7,24-12-16-26(40)17-13-24)32(46(30)35)23-10-14-25(39)15-11-23)34(48)45-22(3)9-18-28(45)33(47)44-19-27(41)29(20-44)43(8)36(49)50-37(4,5)6/h10-17,21-22,27-29,32H,9,18-20H2,1-8H3/t22-,27?,28+,29?,32-,38+/m1/s1
• InChIKey: NZBHRVDVIMEVTN-XXSOBCEMSA-N
• XLogP: 8.03
• TPSA: 85.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.79
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[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]-N-methylcarbamate (CID 58006931) is tert-butyl N-[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]-N-methylcarbamate.

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

The canonical SMILES for tert-butyl N-[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]-N-methylcarbamate is CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CC(F)C(N(C)C(=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-[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]-N-methylcarbamate?

The InChIKey is NZBHRVDVIMEVTN-XXSOBCEMSA-N. The full InChI is InChI=1S/C38H46Cl2FN5O4S/c1-21(2)30-31(51-35-42-38(7,24-12-16-26(40)17-13-24)32(46(30)35)23-10-14-25(39)15-11-23)34(48)45-22(3)9-18-28(45)33(47)44-19-27(41)29(20-44)43(8)36(49)50-37(4,5)6/h10-17,21-22,27-29,32H,9,18-20H2,1-8H3/t22-,27?,28+,29?,32-,38+/m1/s1.

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

tert-butyl N-[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]-N-methylcarbamate has a molecular weight of 758.79 g/mol, XLogP of 8.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[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]-N-methylcarbamate is sourced from PubChem (CID 58006931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).