3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C35H44N4O7S2 — CID 123422454

About 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 123422454) has the molecular formula C35H44N4O7S2 and a molecular weight of 696.89 g/mol. Its IUPAC name is 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 123422454
• Molecular Formula: C35H44N4O7S2
• Molecular Weight: 696.89 g/mol
• Exact Mass: 696.27
• IUPAC Name: 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC1(CN(CC(O)C(Cc2ccccc2)NC(=O)OC2C3CCC4C(OC3)OCC42)S(=O)(=O)c2ccc3nc(NC4CC4)sc3c2)CC1
• InChI: InChI=1S/C35H44N4O7S2/c1-35(13-14-35)20-39(48(42,43)24-10-12-27-30(16-24)47-33(37-27)36-23-8-9-23)17-29(40)28(15-21-5-3-2-4-6-21)38-34(41)46-31-22-7-11-25-26(31)19-45-32(25)44-18-22/h2-6,10,12,16,22-23,25-26,28-29,31-32,40H,7-9,11,13-15,17-20H2,1H3,(H,36,37)(H,38,41)
• InChIKey: WFPVAZBNWNXSGA-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 139.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.89
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 123422454) is 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC1(CN(CC(O)C(Cc2ccccc2)NC(=O)OC2C3CCC4C(OC3)OCC42)S(=O)(=O)c2ccc3nc(NC4CC4)sc3c2)CC1.

What is the InChIKey of 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is WFPVAZBNWNXSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O7S2/c1-35(13-14-35)20-39(48(42,43)24-10-12-27-30(16-24)47-33(37-27)36-23-8-9-23)17-29(40)28(15-21-5-3-2-4-6-21)38-34(41)46-31-22-7-11-25-26(31)19-45-32(25)44-18-22/h2-6,10,12,16,22-23,25-26,28-29,31-32,40H,7-9,11,13-15,17-20H2,1H3,(H,36,37)(H,38,41).

What are the key properties of 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 696.89 g/mol, XLogP of 4.76, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 123422454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).