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

C29H38N6O3S2 — CID 175944190

IUPACtert-butyl (5R)-2-[3-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]propanoylamino]-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESC[C@@H]1Cc2c(sc(NC(=O)CCNC3C[C@H]4CNC[C@H]4C3)c2-c2nc3cnccc3s2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H38N6O3S2/c1-16-9-20-23(15-35(16)28(37)38-29(2,3)4)40-27(25(20)26-33-21-14-30-7-5-22(21)39-26)34-24(36)6-8-32-19-10-17-12-31-13-18(17)11-19/h5,7,14,16-19,31-32H,6,8-13,15H2,1-4H3,(H,34,36)/t16-,17-,18+,19?/m1/s1
InChIKeyBMJLLTYXLNSWKM-KAKFPZCNSA-N
MW582.80 g/mol
LogP5.02
Rot. Bonds6

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

tert-butyl (5R)-2-[3-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]propanoylamino]-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 175944190) has the molecular formula C29H38N6O3S2 and a molecular weight of 582.80 g/mol. Its IUPAC name is tert-butyl (5R)-2-[3-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]propanoylamino]-5-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 Nametert-butyl (5R)-2-[3-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]propanoylamino]-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID175944190
Molecular FormulaC29H38N6O3S2
Molecular Weight582.80 g/mol
Exact Mass582.24
IUPAC Nametert-butyl (5R)-2-[3-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]propanoylamino]-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESC[C@@H]1Cc2c(sc(NC(=O)CCNC3C[C@H]4CNC[C@H]4C3)c2-c2nc3cnccc3s2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H38N6O3S2/c1-16-9-20-23(15-35(16)28(37)38-29(2,3)4)40-27(25(20)26-33-21-14-30-7-5-22(21)39-26)34-24(36)6-8-32-19-10-17-12-31-13-18(17)11-19/h5,7,14,16-19,31-32H,6,8-13,15H2,1-4H3,(H,34,36)/t16-,17-,18+,19?/m1/s1
InChIKeyBMJLLTYXLNSWKM-KAKFPZCNSA-N
XLogP5.02
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.80
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl (5R)-2-[3-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]propanoylamino]-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Related Compounds

3-(azetidin-3-ylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane
CID 145201797
tert-butyl (5R)-2-acetamido-5,7-dimethyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 145201751
3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-N-[3-(5-buta-1,3-dien-2-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane
CID 145202219
tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(1-hydroxyethylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 134600269
tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 162232304
tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
CID 145202326
tert-butyl 2-acetamido-3,5-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 145201782
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 158597948
3-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;molecular hydrogen
CID 159648913
tert-butyl 2-(5-cyclopropyl-2-oxopentyl)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;cyclopropanamine
CID 161194068
molecular hydrogen;3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
CID 158931200
tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;pyridin-4-ylboronic acid
CID 158152980

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-2-[3-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]propanoylamino]-5-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 (5R)-2-[3-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]propanoylamino]-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 175944190) is tert-butyl (5R)-2-[3-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]propanoylamino]-5-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 (5R)-2-[3-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]propanoylamino]-5-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 (5R)-2-[3-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]propanoylamino]-5-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]1Cc2c(sc(NC(=O)CCNC3C[C@H]4CNC[C@H]4C3)c2-c2nc3cnccc3s2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5R)-2-[3-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]propanoylamino]-5-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 BMJLLTYXLNSWKM-KAKFPZCNSA-N. The full InChI is InChI=1S/C29H38N6O3S2/c1-16-9-20-23(15-35(16)28(37)38-29(2,3)4)40-27(25(20)26-33-21-14-30-7-5-22(21)39-26)34-24(36)6-8-32-19-10-17-12-31-13-18(17)11-19/h5,7,14,16-19,31-32H,6,8-13,15H2,1-4H3,(H,34,36)/t16-,17-,18+,19?/m1/s1.
What are the key properties of tert-butyl (5R)-2-[3-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]propanoylamino]-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl (5R)-2-[3-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]propanoylamino]-5-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 582.80 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-2-[3-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]propanoylamino]-5-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 175944190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).