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

C39H53ClN4O8S2 — CID 158692330

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

[(3R,3aS,4R,6aR)-3-(cyclopentylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(4-chloro-3-methoxyphenyl)methyl]-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate (PubChem CID 158692330) has the molecular formula C39H53ClN4O8S2 and a molecular weight of 805.46 g/mol. Its IUPAC name is [(3R,3aS,4R,6aR)-3-(cyclopentylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(4-chloro-3-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-(cyclopentylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(4-chloro-3-methoxyphenyl)methyl]-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate
• PubChem CID: 158692330
• Molecular Formula: C39H53ClN4O8S2
• Molecular Weight: 805.46 g/mol
• Exact Mass: 804.30
• IUPAC Name: [(3R,3aS,4R,6aR)-3-(cyclopentylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(4-chloro-3-methoxyphenyl)methyl]-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate
• SMILES: COc1cc(C[C@H](CC(=O)O[C@H]2CO[C@H]3OC[C@H](NCC4CCCC4)[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc3nc(NC4CC4)sc3c2)ccc1Cl
• InChI: InChI=1S/C39H53ClN4O8S2/c1-23(2)19-44(54(47,48)28-11-13-30-35(17-28)53-39(43-30)42-27-9-10-27)20-32(45)26(14-25-8-12-29(40)33(15-25)49-3)16-36(46)52-34-22-51-38-37(34)31(21-50-38)41-18-24-6-4-5-7-24/h8,11-13,15,17,23-24,26-27,31-32,34,37-38,41,45H,4-7,9-10,14,16,18-22H2,1-3H3,(H,42,43)/t26-,31+,32-,34+,37+,38-/m1/s1
• InChIKey: RGMUXPXKIKAGLW-GMCBDUMUSA-N
• XLogP: 5.85
• TPSA: 148.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.46
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4R,6aR)-3-(cyclopentylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(4-chloro-3-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-(cyclopentylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(4-chloro-3-methoxyphenyl)methyl]-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate (CID 158692330) is [(3R,3aS,4R,6aR)-3-(cyclopentylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(4-chloro-3-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-(cyclopentylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(4-chloro-3-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-(cyclopentylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(4-chloro-3-methoxyphenyl)methyl]-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate is COc1cc(C[C@H](CC(=O)O[C@H]2CO[C@H]3OC[C@H](NCC4CCCC4)[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc3nc(NC4CC4)sc3c2)ccc1Cl.

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

The InChIKey is RGMUXPXKIKAGLW-GMCBDUMUSA-N. The full InChI is InChI=1S/C39H53ClN4O8S2/c1-23(2)19-44(54(47,48)28-11-13-30-35(17-28)53-39(43-30)42-27-9-10-27)20-32(45)26(14-25-8-12-29(40)33(15-25)49-3)16-36(46)52-34-22-51-38-37(34)31(21-50-38)41-18-24-6-4-5-7-24/h8,11-13,15,17,23-24,26-27,31-32,34,37-38,41,45H,4-7,9-10,14,16,18-22H2,1-3H3,(H,42,43)/t26-,31+,32-,34+,37+,38-/m1/s1.

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

[(3R,3aS,4R,6aR)-3-(cyclopentylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(4-chloro-3-methoxyphenyl)methyl]-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate has a molecular weight of 805.46 g/mol, XLogP of 5.85, 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-(cyclopentylmethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-[(4-chloro-3-methoxyphenyl)methyl]-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate is sourced from PubChem (CID 158692330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).