1-[4-[3-amino-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid

C26H36ClN7O4S — CID 177224466

About 1-[4-[3-amino-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid

1-[4-[3-amino-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 177224466) has the molecular formula C26H36ClN7O4S and a molecular weight of 578.14 g/mol. Its IUPAC name is 1-[4-[3-amino-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[3-amino-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 177224466
• Molecular Formula: C26H36ClN7O4S
• Molecular Weight: 578.14 g/mol
• Exact Mass: 577.22
• IUPAC Name: 1-[4-[3-amino-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: CC1(NC(=O)OC(C)(C)C)CCN(c2cnc(Sc3ccnc(N4CCC(C(=O)O)CC4)c3Cl)c(N)n2)CC1
• InChI: InChI=1S/C26H36ClN7O4S/c1-25(2,3)38-24(37)32-26(4)8-13-33(14-9-26)18-15-30-22(20(28)31-18)39-17-5-10-29-21(19(17)27)34-11-6-16(7-12-34)23(35)36/h5,10,15-16H,6-9,11-14H2,1-4H3,(H2,28,31)(H,32,37)(H,35,36)
• InChIKey: NCQRLRINOCNPGM-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.14
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[4-[3-amino-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid (CID 177224466) is 1-[4-[3-amino-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[4-[3-amino-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[4-[3-amino-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid is CC1(NC(=O)OC(C)(C)C)CCN(c2cnc(Sc3ccnc(N4CCC(C(=O)O)CC4)c3Cl)c(N)n2)CC1.

What is the InChIKey of 1-[4-[3-amino-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid?

The InChIKey is NCQRLRINOCNPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN7O4S/c1-25(2,3)38-24(37)32-26(4)8-13-33(14-9-26)18-15-30-22(20(28)31-18)39-17-5-10-29-21(19(17)27)34-11-6-16(7-12-34)23(35)36/h5,10,15-16H,6-9,11-14H2,1-4H3,(H2,28,31)(H,32,37)(H,35,36).

What are the key properties of 1-[4-[3-amino-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid?

1-[4-[3-amino-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 578.14 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-amino-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 177224466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).