tert-butyl 3-[4-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-(propylcarbamoyl)phenyl]pyrrolidine-1-carboxylate

C28H39N5O5S — CID 70955477

About tert-butyl 3-[4-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-(propylcarbamoyl)phenyl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-(propylcarbamoyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 70955477) has the molecular formula C28H39N5O5S and a molecular weight of 557.72 g/mol. Its IUPAC name is tert-butyl 3-[4-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-(propylcarbamoyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-(propylcarbamoyl)phenyl]pyrrolidine-1-carboxylate
• PubChem CID: 70955477
• Molecular Formula: C28H39N5O5S
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.27
• IUPAC Name: tert-butyl 3-[4-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-(propylcarbamoyl)phenyl]pyrrolidine-1-carboxylate
• SMILES: CCCNC(=O)c1cc(C2CCN(C(=O)OC(C)(C)C)C2)ccc1NC(=O)c1csc(N2CC[C@H](OC)C2)n1
• InChI: InChI=1S/C28H39N5O5S/c1-6-11-29-24(34)21-14-18(19-9-12-33(15-19)27(36)38-28(2,3)4)7-8-22(21)30-25(35)23-17-39-26(31-23)32-13-10-20(16-32)37-5/h7-8,14,17,19-20H,6,9-13,15-16H2,1-5H3,(H,29,34)(H,30,35)/t19?,20-/m0/s1
• InChIKey: RUDMDZTUVWJREC-ANYOKISRSA-N
• XLogP: 4.48
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-(propylcarbamoyl)phenyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-(propylcarbamoyl)phenyl]pyrrolidine-1-carboxylate (CID 70955477) is tert-butyl 3-[4-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-(propylcarbamoyl)phenyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-(propylcarbamoyl)phenyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-(propylcarbamoyl)phenyl]pyrrolidine-1-carboxylate is CCCNC(=O)c1cc(C2CCN(C(=O)OC(C)(C)C)C2)ccc1NC(=O)c1csc(N2CC[C@H](OC)C2)n1.

What is the InChIKey of tert-butyl 3-[4-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-(propylcarbamoyl)phenyl]pyrrolidine-1-carboxylate?

The InChIKey is RUDMDZTUVWJREC-ANYOKISRSA-N. The full InChI is InChI=1S/C28H39N5O5S/c1-6-11-29-24(34)21-14-18(19-9-12-33(15-19)27(36)38-28(2,3)4)7-8-22(21)30-25(35)23-17-39-26(31-23)32-13-10-20(16-32)37-5/h7-8,14,17,19-20H,6,9-13,15-16H2,1-5H3,(H,29,34)(H,30,35)/t19?,20-/m0/s1.

What are the key properties of tert-butyl 3-[4-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-(propylcarbamoyl)phenyl]pyrrolidine-1-carboxylate?

tert-butyl 3-[4-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-(propylcarbamoyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 557.72 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-3-(propylcarbamoyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70955477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).