tert-butyl (3S)-3-[[5-bromo-2-(carbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid

C38H58BBrN8O10S2 — CID 87260218

About tert-butyl (3S)-3-[[5-bromo-2-(carbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid

tert-butyl (3S)-3-[[5-bromo-2-(carbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 87260218) has the molecular formula C38H58BBrN8O10S2 and a molecular weight of 941.78 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-bromo-2-(carbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[5-bromo-2-(carbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid
• PubChem CID: 87260218
• Molecular Formula: C38H58BBrN8O10S2
• Molecular Weight: 941.78 g/mol
• Exact Mass: 940.30
• IUPAC Name: tert-butyl (3S)-3-[[5-bromo-2-(carbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid
• SMILES: CC(C)(C)C1[C@@H](NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sc2NC(N)=O)CCCN1C(=O)O.CC(C)(C)OC(=O)N1CCC[C@H](NC(=O)c2cc(Br)sc2NC(N)=O)C1
• InChI: InChI=1S/C22H35BN4O6S.C16H23BrN4O4S/c1-20(2,3)15-13(9-8-10-27(15)19(30)31)25-16(28)12-11-14(34-17(12)26-18(24)29)23-32-21(4,5)22(6,7)33-23;1-16(2,3)25-15(24)21-6-4-5-9(8-21)19-12(22)10-7-11(17)26-13(10)20-14(18)23/h11,13,15H,8-10H2,1-7H3,(H,25,28)(H,30,31)(H3,24,26,29);7,9H,4-6,8H2,1-3H3,(H,19,22)(H3,18,20,23)/t13-,15?;9-/m00/s1
• InChIKey: INMNOUWEMNPHAQ-ZBMRARJASA-N
• XLogP: 5.96
• TPSA: 256.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	941.78
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[5-bromo-2-(carbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid?

The IUPAC name of tert-butyl (3S)-3-[[5-bromo-2-(carbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid (CID 87260218) is tert-butyl (3S)-3-[[5-bromo-2-(carbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for tert-butyl (3S)-3-[[5-bromo-2-(carbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for tert-butyl (3S)-3-[[5-bromo-2-(carbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid is CC(C)(C)C1[C@@H](NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sc2NC(N)=O)CCCN1C(=O)O.CC(C)(C)OC(=O)N1CCC[C@H](NC(=O)c2cc(Br)sc2NC(N)=O)C1.

What is the InChIKey of tert-butyl (3S)-3-[[5-bromo-2-(carbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid?

The InChIKey is INMNOUWEMNPHAQ-ZBMRARJASA-N. The full InChI is InChI=1S/C22H35BN4O6S.C16H23BrN4O4S/c1-20(2,3)15-13(9-8-10-27(15)19(30)31)25-16(28)12-11-14(34-17(12)26-18(24)29)23-32-21(4,5)22(6,7)33-23;1-16(2,3)25-15(24)21-6-4-5-9(8-21)19-12(22)10-7-11(17)26-13(10)20-14(18)23/h11,13,15H,8-10H2,1-7H3,(H,25,28)(H,30,31)(H3,24,26,29);7,9H,4-6,8H2,1-3H3,(H,19,22)(H3,18,20,23)/t13-,15?;9-/m00/s1.

What are the key properties of tert-butyl (3S)-3-[[5-bromo-2-(carbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid?

tert-butyl (3S)-3-[[5-bromo-2-(carbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 941.78 g/mol, XLogP of 5.96, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[5-bromo-2-(carbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate;(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 87260218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).