[(3R,3aS,4R,6aR)-3-(cyclopropylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(3-chloro-4-methoxyphenyl)methyl]-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate

C37H49ClN4O8S2 — CID 158692327

About [(3R,3aS,4R,6aR)-3-(cyclopropylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(3-chloro-4-methoxyphenyl)methyl]-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate

[(3R,3aS,4R,6aR)-3-(cyclopropylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(3-chloro-4-methoxyphenyl)methyl]-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate (PubChem CID 158692327) has the molecular formula C37H49ClN4O8S2 and a molecular weight of 777.41 g/mol. Its IUPAC name is [(3R,3aS,4R,6aR)-3-(cyclopropylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(3-chloro-4-methoxyphenyl)methyl]-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate.

Molecular Properties

• Compound Name: [(3R,3aS,4R,6aR)-3-(cyclopropylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(3-chloro-4-methoxyphenyl)methyl]-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate
• PubChem CID: 158692327
• Molecular Formula: C37H49ClN4O8S2
• Molecular Weight: 777.41 g/mol
• Exact Mass: 776.27
• IUPAC Name: [(3R,3aS,4R,6aR)-3-(cyclopropylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(3-chloro-4-methoxyphenyl)methyl]-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate
• SMILES: COc1ccc(C[C@H](CC(=O)O[C@H]2CO[C@H]3OC[C@H](NCC4CC4)[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc3nc(NC4CC4)sc3c2)cc1Cl
• InChI: InChI=1S/C37H49ClN4O8S2/c1-21(2)17-42(52(45,46)26-9-10-28-33(15-26)51-37(41-28)40-25-7-8-25)18-30(43)24(12-23-6-11-31(47-3)27(38)13-23)14-34(44)50-32-20-49-36-35(32)29(19-48-36)39-16-22-4-5-22/h6,9-11,13,15,21-22,24-25,29-30,32,35-36,39,43H,4-5,7-8,12,14,16-20H2,1-3H3,(H,40,41)/t24-,29+,30-,32+,35+,36-/m1/s1
• InChIKey: NGPLQUQKAFATIW-ZWQAEUHESA-N
• XLogP: 5.07
• TPSA: 148.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.41
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4R,6aR)-3-(cyclopropylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(3-chloro-4-methoxyphenyl)methyl]-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate?

The IUPAC name of [(3R,3aS,4R,6aR)-3-(cyclopropylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(3-chloro-4-methoxyphenyl)methyl]-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate (CID 158692327) is [(3R,3aS,4R,6aR)-3-(cyclopropylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(3-chloro-4-methoxyphenyl)methyl]-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate.

What is the SMILES notation for [(3R,3aS,4R,6aR)-3-(cyclopropylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(3-chloro-4-methoxyphenyl)methyl]-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate?

The canonical SMILES for [(3R,3aS,4R,6aR)-3-(cyclopropylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(3-chloro-4-methoxyphenyl)methyl]-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate is COc1ccc(C[C@H](CC(=O)O[C@H]2CO[C@H]3OC[C@H](NCC4CC4)[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc3nc(NC4CC4)sc3c2)cc1Cl.

What is the InChIKey of [(3R,3aS,4R,6aR)-3-(cyclopropylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(3-chloro-4-methoxyphenyl)methyl]-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate?

The InChIKey is NGPLQUQKAFATIW-ZWQAEUHESA-N. The full InChI is InChI=1S/C37H49ClN4O8S2/c1-21(2)17-42(52(45,46)26-9-10-28-33(15-26)51-37(41-28)40-25-7-8-25)18-30(43)24(12-23-6-11-31(47-3)27(38)13-23)14-34(44)50-32-20-49-36-35(32)29(19-48-36)39-16-22-4-5-22/h6,9-11,13,15,21-22,24-25,29-30,32,35-36,39,43H,4-5,7-8,12,14,16-20H2,1-3H3,(H,40,41)/t24-,29+,30-,32+,35+,36-/m1/s1.

What are the key properties of [(3R,3aS,4R,6aR)-3-(cyclopropylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(3-chloro-4-methoxyphenyl)methyl]-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate?

[(3R,3aS,4R,6aR)-3-(cyclopropylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(3-chloro-4-methoxyphenyl)methyl]-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate has a molecular weight of 777.41 g/mol, XLogP of 5.07, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,4R,6aR)-3-(cyclopropylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(3-chloro-4-methoxyphenyl)methyl]-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate is sourced from PubChem (CID 158692327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).