[(1R,2S,6S,8R,10R)-4,7-dioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;bis([(1S,2S,6S,8S,11R)-4,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate)

C153H204N8O40S5 — CID 161336656

About [(1R,2S,6S,8R,10R)-4,7-dioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;bis([(1S,2S,6S,8S,11R)-4,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate)

[(1R,2S,6S,8R,10R)-4,7-dioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;bis([(1S,2S,6S,8S,11R)-4,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate) (PubChem CID 161336656) has the molecular formula C153H204N8O40S5 and a molecular weight of 2955.67 g/mol. Its IUPAC name is [(1R,2S,6S,8R,10R)-4,7-dioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;bis([(1S,2S,6S,8S,11R)-4,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate).

Molecular Properties

• Compound Name: [(1R,2S,6S,8R,10R)-4,7-dioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;bis([(1S,2S,6S,8S,11R)-4,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate)
• PubChem CID: 161336656
• Molecular Formula: C153H204N8O40S5
• Molecular Weight: 2955.67 g/mol
• Exact Mass: 2953.28
• IUPAC Name: [(1R,2S,6S,8R,10R)-4,7-dioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;bis([(1S,2S,6S,8S,11R)-4,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate)
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)O[C@H]2CO[C@H]3O[C@@H]4CCO[C@@H]4[C@H]32)Cc2ccccc2)cc1.Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)O[C@H]2CO[C@H]3O[C@@H]4CCO[C@@H]4[C@H]32)Cc2ccccc2)cc1.Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3[C@H]4COC[C@H]4O[C@@H]3C2)cc1.Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3O[C@@H]4COC[C@@H]4[C@H]32)cc1.Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3O[C@@H]4COC[C@@H]4[C@H]32)cc1
• InChI: InChI=1S/C31H42N2O7S.C31H41NO9S.C31H41NO8S.2C30H40N2O8S/c1-20(2)16-33(41(36,37)24-11-9-21(3)10-12-24)17-28(34)27(13-22-7-5-4-6-8-22)32-31(35)39-23-14-25-26-18-38-19-30(26)40-29(25)15-23;1-20(2)17-32(42(35,36)24-11-9-23(37-3)10-12-24)18-25(33)22(15-21-7-5-4-6-8-21)16-28(34)40-27-19-39-31-29(27)30-26(41-31)13-14-38-30;1-20(2)17-32(41(35,36)24-11-9-21(3)10-12-24)18-25(33)23(15-22-7-5-4-6-8-22)16-28(34)39-27-19-38-31-29(27)30-26(40-31)13-14-37-30;2*1-19(2)14-32(41(35,36)22-11-9-20(3)10-12-22)15-25(33)24(13-21-7-5-4-6-8-21)31-30(34)40-27-18-38-29-28(27)23-16-37-17-26(23)39-29/h4-12,20,23,25-30,34H,13-19H2,1-3H3,(H,32,35);4-12,20,22,25-27,29-31,33H,13-19H2,1-3H3;4-12,20,23,25-27,29-31,33H,13-19H2,1-3H3;2*4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,25-,26-,27+,28-,29-,30-;22-,25-,26-,27+,29-,30+,31+;23-,25-,26-,27+,29-,30+,31+;2*23-,24-,25+,26+,27-,28-,29-/m11100/s1
• InChIKey: VMCSMZWRDQCWHN-VWYYWOERSA-N
• XLogP: 15.33
• TPSA: 594.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 58
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2955.67
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,8R,10R)-4,7-dioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;bis([(1S,2S,6S,8S,11R)-4,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate)?

The IUPAC name of [(1R,2S,6S,8R,10R)-4,7-dioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;bis([(1S,2S,6S,8S,11R)-4,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate) (CID 161336656) is [(1R,2S,6S,8R,10R)-4,7-dioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;bis([(1S,2S,6S,8S,11R)-4,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate).

What is the SMILES notation for [(1R,2S,6S,8R,10R)-4,7-dioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;bis([(1S,2S,6S,8S,11R)-4,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate)?

The canonical SMILES for [(1R,2S,6S,8R,10R)-4,7-dioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;bis([(1S,2S,6S,8S,11R)-4,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate) is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)O[C@H]2CO[C@H]3O[C@@H]4CCO[C@@H]4[C@H]32)Cc2ccccc2)cc1.Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)O[C@H]2CO[C@H]3O[C@@H]4CCO[C@@H]4[C@H]32)Cc2ccccc2)cc1.Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3[C@H]4COC[C@H]4O[C@@H]3C2)cc1.Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3O[C@@H]4COC[C@@H]4[C@H]32)cc1.Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3O[C@@H]4COC[C@@H]4[C@H]32)cc1.

What is the InChIKey of [(1R,2S,6S,8R,10R)-4,7-dioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;bis([(1S,2S,6S,8S,11R)-4,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate)?

The InChIKey is VMCSMZWRDQCWHN-VWYYWOERSA-N. The full InChI is InChI=1S/C31H42N2O7S.C31H41NO9S.C31H41NO8S.2C30H40N2O8S/c1-20(2)16-33(41(36,37)24-11-9-21(3)10-12-24)17-28(34)27(13-22-7-5-4-6-8-22)32-31(35)39-23-14-25-26-18-38-19-30(26)40-29(25)15-23;1-20(2)17-32(42(35,36)24-11-9-23(37-3)10-12-24)18-25(33)22(15-21-7-5-4-6-8-21)16-28(34)40-27-19-39-31-29(27)30-26(41-31)13-14-38-30;1-20(2)17-32(41(35,36)24-11-9-21(3)10-12-24)18-25(33)23(15-22-7-5-4-6-8-22)16-28(34)39-27-19-38-31-29(27)30-26(40-31)13-14-37-30;2*1-19(2)14-32(41(35,36)22-11-9-20(3)10-12-22)15-25(33)24(13-21-7-5-4-6-8-21)31-30(34)40-27-18-38-29-28(27)23-16-37-17-26(23)39-29/h4-12,20,23,25-30,34H,13-19H2,1-3H3,(H,32,35);4-12,20,22,25-27,29-31,33H,13-19H2,1-3H3;4-12,20,23,25-27,29-31,33H,13-19H2,1-3H3;2*4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,25-,26-,27+,28-,29-,30-;22-,25-,26-,27+,29-,30+,31+;23-,25-,26-,27+,29-,30+,31+;2*23-,24-,25+,26+,27-,28-,29-/m11100/s1.

What are the key properties of [(1R,2S,6S,8R,10R)-4,7-dioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;bis([(1S,2S,6S,8S,11R)-4,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate)?

[(1R,2S,6S,8R,10R)-4,7-dioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;bis([(1S,2S,6S,8S,11R)-4,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate) has a molecular weight of 2955.67 g/mol, XLogP of 15.33, 58 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,6S,8R,10R)-4,7-dioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;bis([(1S,2S,6S,8S,11R)-4,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate) is sourced from PubChem (CID 161336656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).