tert-butyl (7R)-2-[3-[[(6R)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-6-yl]amino]propanoylamino]-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C30H40N6O3S2 — CID 145201720

About tert-butyl (7R)-2-[3-[[(6R)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-6-yl]amino]propanoylamino]-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl (7R)-2-[3-[[(6R)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-6-yl]amino]propanoylamino]-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 145201720) has the molecular formula C30H40N6O3S2 and a molecular weight of 596.82 g/mol. Its IUPAC name is tert-butyl (7R)-2-[3-[[(6R)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-6-yl]amino]propanoylamino]-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (7R)-2-[3-[[(6R)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-6-yl]amino]propanoylamino]-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 145201720
• Molecular Formula: C30H40N6O3S2
• Molecular Weight: 596.82 g/mol
• Exact Mass: 596.26
• IUPAC Name: tert-butyl (7R)-2-[3-[[(6R)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-6-yl]amino]propanoylamino]-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: C[C@@H]1c2sc(NC(=O)CCN[C@@H]3CC4CCNCC4C3)c(-c3nc4cnccc4s3)c2CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H40N6O3S2/c1-17-26-21(8-12-36(17)29(38)39-30(2,3)4)25(27-34-22-16-32-10-6-23(22)40-27)28(41-26)35-24(37)7-11-33-20-13-18-5-9-31-15-19(18)14-20/h6,10,16-20,31,33H,5,7-9,11-15H2,1-4H3,(H,35,37)/t17-,18?,19?,20-/m1/s1
• InChIKey: XTEUCAKZIXXYTJ-YNIZLOQISA-N
• XLogP: 5.58
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.82
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-2-[3-[[(6R)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-6-yl]amino]propanoylamino]-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of tert-butyl (7R)-2-[3-[[(6R)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-6-yl]amino]propanoylamino]-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 145201720) is tert-butyl (7R)-2-[3-[[(6R)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-6-yl]amino]propanoylamino]-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for tert-butyl (7R)-2-[3-[[(6R)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-6-yl]amino]propanoylamino]-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for tert-butyl (7R)-2-[3-[[(6R)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-6-yl]amino]propanoylamino]-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is C[C@@H]1c2sc(NC(=O)CCN[C@@H]3CC4CCNCC4C3)c(-c3nc4cnccc4s3)c2CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (7R)-2-[3-[[(6R)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-6-yl]amino]propanoylamino]-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is XTEUCAKZIXXYTJ-YNIZLOQISA-N. The full InChI is InChI=1S/C30H40N6O3S2/c1-17-26-21(8-12-36(17)29(38)39-30(2,3)4)25(27-34-22-16-32-10-6-23(22)40-27)28(41-26)35-24(37)7-11-33-20-13-18-5-9-31-15-19(18)14-20/h6,10,16-20,31,33H,5,7-9,11-15H2,1-4H3,(H,35,37)/t17-,18?,19?,20-/m1/s1.

What are the key properties of tert-butyl (7R)-2-[3-[[(6R)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-6-yl]amino]propanoylamino]-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

tert-butyl (7R)-2-[3-[[(6R)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-6-yl]amino]propanoylamino]-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 596.82 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7R)-2-[3-[[(6R)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-6-yl]amino]propanoylamino]-7-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 145201720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).