tert-butyl N-[4-[[4-[[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamoyl]phenoxy]methyl]quinolin-2-yl]carbamate

C29H32N6O5S — CID 143650872

About tert-butyl N-[4-[[4-[[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamoyl]phenoxy]methyl]quinolin-2-yl]carbamate

tert-butyl N-[4-[[4-[[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamoyl]phenoxy]methyl]quinolin-2-yl]carbamate (PubChem CID 143650872) has the molecular formula C29H32N6O5S and a molecular weight of 576.68 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamoyl]phenoxy]methyl]quinolin-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[4-[[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamoyl]phenoxy]methyl]quinolin-2-yl]carbamate
• PubChem CID: 143650872
• Molecular Formula: C29H32N6O5S
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.22
• IUPAC Name: tert-butyl N-[4-[[4-[[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamoyl]phenoxy]methyl]quinolin-2-yl]carbamate
• SMILES: CN1C[C@H](c2n[nH]c(=O)s2)[C@H](NC(=O)c2ccc(OCc3cc(NC(=O)OC(C)(C)C)nc4ccccc34)cc2)C1
• InChI: InChI=1S/C29H32N6O5S/c1-29(2,3)40-27(37)32-24-13-18(20-7-5-6-8-22(20)30-24)16-39-19-11-9-17(10-12-19)25(36)31-23-15-35(4)14-21(23)26-33-34-28(38)41-26/h5-13,21,23H,14-16H2,1-4H3,(H,31,36)(H,34,38)(H,30,32,37)/t21-,23+/m0/s1
• InChIKey: ZDURDFLSLZDFOS-JTHBVZDNSA-N
• XLogP: 4.13
• TPSA: 138.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamoyl]phenoxy]methyl]quinolin-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[4-[[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamoyl]phenoxy]methyl]quinolin-2-yl]carbamate (CID 143650872) is tert-butyl N-[4-[[4-[[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamoyl]phenoxy]methyl]quinolin-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[4-[[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamoyl]phenoxy]methyl]quinolin-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[4-[[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamoyl]phenoxy]methyl]quinolin-2-yl]carbamate is CN1C[C@H](c2n[nH]c(=O)s2)[C@H](NC(=O)c2ccc(OCc3cc(NC(=O)OC(C)(C)C)nc4ccccc34)cc2)C1.

What is the InChIKey of tert-butyl N-[4-[[4-[[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamoyl]phenoxy]methyl]quinolin-2-yl]carbamate?

The InChIKey is ZDURDFLSLZDFOS-JTHBVZDNSA-N. The full InChI is InChI=1S/C29H32N6O5S/c1-29(2,3)40-27(37)32-24-13-18(20-7-5-6-8-22(20)30-24)16-39-19-11-9-17(10-12-19)25(36)31-23-15-35(4)14-21(23)26-33-34-28(38)41-26/h5-13,21,23H,14-16H2,1-4H3,(H,31,36)(H,34,38)(H,30,32,37)/t21-,23+/m0/s1.

What are the key properties of tert-butyl N-[4-[[4-[[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamoyl]phenoxy]methyl]quinolin-2-yl]carbamate?

tert-butyl N-[4-[[4-[[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamoyl]phenoxy]methyl]quinolin-2-yl]carbamate has a molecular weight of 576.68 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[4-[[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamoyl]phenoxy]methyl]quinolin-2-yl]carbamate is sourced from PubChem (CID 143650872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).