(2S)-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide

C35H48N4O7S2 — CID 166028064

About (2S)-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide

(2S)-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide (PubChem CID 166028064) has the molecular formula C35H48N4O7S2 and a molecular weight of 700.92 g/mol. Its IUPAC name is (2S)-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: (2S)-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide
• PubChem CID: 166028064
• Molecular Formula: C35H48N4O7S2
• Molecular Weight: 700.92 g/mol
• Exact Mass: 700.30
• IUPAC Name: (2S)-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide
• SMILES: CO[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC(C)C)sc2c1)[C@H]1C2CO[C@H]3OC[C@@H]1C3C2
• InChI: InChI=1S/C35H48N4O7S2/c1-20(2)16-39(48(42,43)24-11-12-27-30(15-24)47-35(38-27)36-21(3)4)17-29(40)28(13-22-9-7-6-8-10-22)37-33(41)32(44-5)31-23-14-25-26(31)19-46-34(25)45-18-23/h6-12,15,20-21,23,25-26,28-29,31-32,34,40H,13-14,16-19H2,1-5H3,(H,36,38)(H,37,41)/t23?,25?,26-,28+,29-,31+,32+,34+/m1/s1
• InChIKey: ZFFKGMAWSDHTRE-NKPGCOIWSA-N
• XLogP: 4.12
• TPSA: 139.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.92
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide?

The IUPAC name of (2S)-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide (CID 166028064) is (2S)-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide.

What is the SMILES notation for (2S)-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide?

The canonical SMILES for (2S)-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide is CO[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC(C)C)sc2c1)[C@H]1C2CO[C@H]3OC[C@@H]1C3C2.

What is the InChIKey of (2S)-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide?

The InChIKey is ZFFKGMAWSDHTRE-NKPGCOIWSA-N. The full InChI is InChI=1S/C35H48N4O7S2/c1-20(2)16-39(48(42,43)24-11-12-27-30(15-24)47-35(38-27)36-21(3)4)17-29(40)28(13-22-9-7-6-8-10-22)37-33(41)32(44-5)31-23-14-25-26(31)19-46-34(25)45-18-23/h6-12,15,20-21,23,25-26,28-29,31-32,34,40H,13-14,16-19H2,1-5H3,(H,36,38)(H,37,41)/t23?,25?,26-,28+,29-,31+,32+,34+/m1/s1.

What are the key properties of (2S)-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide?

(2S)-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide has a molecular weight of 700.92 g/mol, XLogP of 4.12, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 166028064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).