tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(thiophen-3-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C28H36N6O4S — CID 68555285

About tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(thiophen-3-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(thiophen-3-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 68555285) has the molecular formula C28H36N6O4S and a molecular weight of 552.70 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(thiophen-3-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(thiophen-3-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• PubChem CID: 68555285
• Molecular Formula: C28H36N6O4S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.25
• IUPAC Name: tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(thiophen-3-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• SMILES: CN(C)CCCC(NC(=O)Nc1ccsc1)c1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1
• InChI: InChI=1S/C28H36N6O4S/c1-28(2,3)38-27(37)33-23-10-7-6-9-22(23)31-25(35)24-13-12-19(17-29-24)21(11-8-15-34(4)5)32-26(36)30-20-14-16-39-18-20/h6-7,9-10,12-14,16-18,21H,8,11,15H2,1-5H3,(H,31,35)(H,33,37)(H2,30,32,36)
• InChIKey: ZFVKQYDISXNCTR-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 124.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(thiophen-3-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(thiophen-3-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 68555285) is tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(thiophen-3-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(thiophen-3-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(thiophen-3-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate is CN(C)CCCC(NC(=O)Nc1ccsc1)c1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1.

What is the InChIKey of tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(thiophen-3-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The InChIKey is ZFVKQYDISXNCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4S/c1-28(2,3)38-27(37)33-23-10-7-6-9-22(23)31-25(35)24-13-12-19(17-29-24)21(11-8-15-34(4)5)32-26(36)30-20-14-16-39-18-20/h6-7,9-10,12-14,16-18,21H,8,11,15H2,1-5H3,(H,31,35)(H,33,37)(H2,30,32,36).

What are the key properties of tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(thiophen-3-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(thiophen-3-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 552.70 g/mol, XLogP of 5.95, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(thiophen-3-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 68555285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).