[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-5-[[4-(1-aminocyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[[4-(1-carbamoylcyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[1-(methylaminomethyl)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfonyl-(2-methylpropyl)amino]pentanoate

C135H178N8O30S4 — CID 161379476

About [(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-5-[[4-(1-aminocyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[[4-(1-carbamoylcyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[1-(methylaminomethyl)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfonyl-(2-methylpropyl)amino]pentanoate

[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-5-[[4-(1-aminocyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[[4-(1-carbamoylcyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[1-(methylaminomethyl)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfonyl-(2-methylpropyl)amino]pentanoate (PubChem CID 161379476) has the molecular formula C135H178N8O30S4 and a molecular weight of 2521.20 g/mol. Its IUPAC name is [(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-5-[[4-(1-aminocyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[[4-(1-carbamoylcyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[1-(methylaminomethyl)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfonyl-(2-methylpropyl)amino]pentanoate.

Molecular Properties

• Compound Name: [(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-5-[[4-(1-aminocyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[[4-(1-carbamoylcyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[1-(methylaminomethyl)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfonyl-(2-methylpropyl)amino]pentanoate
• PubChem CID: 161379476
• Molecular Formula: C135H178N8O30S4
• Molecular Weight: 2521.20 g/mol
• Exact Mass: 2519.15
• IUPAC Name: [(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-5-[[4-(1-aminocyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[[4-(1-carbamoylcyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[1-(methylaminomethyl)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfonyl-(2-methylpropyl)amino]pentanoate
• SMILES: CC(C)CN(C[C@@H](O)[C@@H](CC(=O)OC1C2COC3OC[C@H]1CC32)Cc1ccccc1)S(=O)(=O)c1ccc(C2(C(N)=O)CC2)cc1.CC(C)CN(C[C@@H](O)[C@@H](CC(=O)OC1C2COC3OC[C@H]1CC32)Cc1ccccc1)S(=O)(=O)c1ccc(C2(N)CC2)cc1.CC(C)CN(C[C@@H](O)[C@@H](CC(=O)OC1C2COC3OC[C@H]1CC32)Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CN(C)C2=O.CNCC1(c2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)OC3C4COC5OC[C@H]3CC54)Cc3ccccc3)cc2)CC1
• InChI: InChI=1S/C35H48N2O7S.C34H44N2O8S.C33H42N2O8S.C33H44N2O7S/c1-23(2)18-37(45(40,41)28-11-9-27(10-12-28)35(13-14-35)22-36-3)19-31(38)25(15-24-7-5-4-6-8-24)17-32(39)44-33-26-16-29-30(33)21-43-34(29)42-20-26;1-21(2)17-36(45(40,41)26-10-8-25(9-11-26)34(12-13-34)33(35)39)18-29(37)23(14-22-6-4-3-5-7-22)16-30(38)44-31-24-15-27-28(31)20-43-32(27)42-19-24;1-20(2)15-35(44(39,40)25-9-10-26-23(12-25)16-34(3)32(26)38)17-29(36)22(11-21-7-5-4-6-8-21)14-30(37)43-31-24-13-27-28(31)19-42-33(27)41-18-24;1-21(2)17-35(43(38,39)26-10-8-25(9-11-26)33(34)12-13-33)18-29(36)23(14-22-6-4-3-5-7-22)16-30(37)42-31-24-15-27-28(31)20-41-32(27)40-19-24/h4-12,23,25-26,29-31,33-34,36,38H,13-22H2,1-3H3;3-11,21,23-24,27-29,31-32,37H,12-20H2,1-2H3,(H2,35,39);4-10,12,20,22,24,27-29,31,33,36H,11,13-19H2,1-3H3;3-11,21,23-24,27-29,31-32,36H,12-20,34H2,1-2H3/t25-,26-,29?,30?,31-,33?,34?;23-,24-,27?,28?,29-,31?,32?;22-,24-,27?,28?,29-,31?,33?;23-,24-,27?,28?,29-,31?,32?/m1111/s1
• InChIKey: VRNKFKFRONSLSO-IVHZNASASA-N
• XLogP: 13.28
• TPSA: 510.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 54
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2521.20
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-5-[[4-(1-aminocyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[[4-(1-carbamoylcyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[1-(methylaminomethyl)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfonyl-(2-methylpropyl)amino]pentanoate?

The IUPAC name of [(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-5-[[4-(1-aminocyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[[4-(1-carbamoylcyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[1-(methylaminomethyl)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfonyl-(2-methylpropyl)amino]pentanoate (CID 161379476) is [(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-5-[[4-(1-aminocyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[[4-(1-carbamoylcyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[1-(methylaminomethyl)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfonyl-(2-methylpropyl)amino]pentanoate.

What is the SMILES notation for [(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-5-[[4-(1-aminocyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[[4-(1-carbamoylcyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[1-(methylaminomethyl)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfonyl-(2-methylpropyl)amino]pentanoate?

The canonical SMILES for [(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-5-[[4-(1-aminocyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[[4-(1-carbamoylcyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[1-(methylaminomethyl)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfonyl-(2-methylpropyl)amino]pentanoate is CC(C)CN(C[C@@H](O)[C@@H](CC(=O)OC1C2COC3OC[C@H]1CC32)Cc1ccccc1)S(=O)(=O)c1ccc(C2(C(N)=O)CC2)cc1.CC(C)CN(C[C@@H](O)[C@@H](CC(=O)OC1C2COC3OC[C@H]1CC32)Cc1ccccc1)S(=O)(=O)c1ccc(C2(N)CC2)cc1.CC(C)CN(C[C@@H](O)[C@@H](CC(=O)OC1C2COC3OC[C@H]1CC32)Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CN(C)C2=O.CNCC1(c2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)OC3C4COC5OC[C@H]3CC54)Cc3ccccc3)cc2)CC1.

What is the InChIKey of [(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-5-[[4-(1-aminocyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[[4-(1-carbamoylcyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[1-(methylaminomethyl)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfonyl-(2-methylpropyl)amino]pentanoate?

The InChIKey is VRNKFKFRONSLSO-IVHZNASASA-N. The full InChI is InChI=1S/C35H48N2O7S.C34H44N2O8S.C33H42N2O8S.C33H44N2O7S/c1-23(2)18-37(45(40,41)28-11-9-27(10-12-28)35(13-14-35)22-36-3)19-31(38)25(15-24-7-5-4-6-8-24)17-32(39)44-33-26-16-29-30(33)21-43-34(29)42-20-26;1-21(2)17-36(45(40,41)26-10-8-25(9-11-26)34(12-13-34)33(35)39)18-29(37)23(14-22-6-4-3-5-7-22)16-30(38)44-31-24-15-27-28(31)20-43-32(27)42-19-24;1-20(2)15-35(44(39,40)25-9-10-26-23(12-25)16-34(3)32(26)38)17-29(36)22(11-21-7-5-4-6-8-21)14-30(37)43-31-24-13-27-28(31)19-42-33(27)41-18-24;1-21(2)17-35(43(38,39)26-10-8-25(9-11-26)33(34)12-13-33)18-29(36)23(14-22-6-4-3-5-7-22)16-30(37)42-31-24-15-27-28(31)20-41-32(27)40-19-24/h4-12,23,25-26,29-31,33-34,36,38H,13-22H2,1-3H3;3-11,21,23-24,27-29,31-32,37H,12-20H2,1-2H3,(H2,35,39);4-10,12,20,22,24,27-29,31,33,36H,11,13-19H2,1-3H3;3-11,21,23-24,27-29,31-32,36H,12-20,34H2,1-2H3/t25-,26-,29?,30?,31-,33?,34?;23-,24-,27?,28?,29-,31?,32?;22-,24-,27?,28?,29-,31?,33?;23-,24-,27?,28?,29-,31?,32?/m1111/s1.

What are the key properties of [(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-5-[[4-(1-aminocyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[[4-(1-carbamoylcyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[1-(methylaminomethyl)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfonyl-(2-methylpropyl)amino]pentanoate?

[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-5-[[4-(1-aminocyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[[4-(1-carbamoylcyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[1-(methylaminomethyl)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfonyl-(2-methylpropyl)amino]pentanoate has a molecular weight of 2521.20 g/mol, XLogP of 13.28, 54 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-5-[[4-(1-aminocyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-5-[[4-(1-carbamoylcyclopropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[1-(methylaminomethyl)cyclopropyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(2-methyl-1-oxo-3H-isoindol-5-yl)sulfonyl-(2-methylpropyl)amino]pentanoate is sourced from PubChem (CID 161379476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).