2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (4S)-4-ethylpyrrolidine-1,2-dicarboxylate;tert-butyl (2S,4S)-2-[4-[6-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidine-1-carboxylate;(2S)-1-[(2S)-2-[17-[2-[(2S,4S)-4-ethyl-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid

C133H151BrN10O18 — CID 157085546

About 2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (4S)-4-ethylpyrrolidine-1,2-dicarboxylate;tert-butyl (2S,4S)-2-[4-[6-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidine-1-carboxylate;(2S)-1-[(2S)-2-[17-[2-[(2S,4S)-4-ethyl-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid

2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (4S)-4-ethylpyrrolidine-1,2-dicarboxylate;tert-butyl (2S,4S)-2-[4-[6-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidine-1-carboxylate;(2S)-1-[(2S)-2-[17-[2-[(2S,4S)-4-ethyl-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid (PubChem CID 157085546) has the molecular formula C133H151BrN10O18 and a molecular weight of 2257.63 g/mol. Its IUPAC name is 2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (4S)-4-ethylpyrrolidine-1,2-dicarboxylate;tert-butyl (2S,4S)-2-[4-[6-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidine-1-carboxylate;(2S)-1-[(2S)-2-[17-[2-[(2S,4S)-4-ethyl-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (4S)-4-ethylpyrrolidine-1,2-dicarboxylate;tert-butyl (2S,4S)-2-[4-[6-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidine-1-carboxylate;(2S)-1-[(2S)-2-[17-[2-[(2S,4S)-4-ethyl-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid
• PubChem CID: 157085546
• Molecular Formula: C133H151BrN10O18
• Molecular Weight: 2257.63 g/mol
• Exact Mass: 2255.04
• IUPAC Name: 2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (4S)-4-ethylpyrrolidine-1,2-dicarboxylate;tert-butyl (2S,4S)-2-[4-[6-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidine-1-carboxylate;(2S)-1-[(2S)-2-[17-[2-[(2S,4S)-4-ethyl-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid
• SMILES: CC[C@H]1CC(C(=O)OCC(=O)c2ccc3c(c2)COc2cc4c(cc2-3)CCC(Br)C4=O)N(C(=O)OC(C)(C)C)C1.CC[C@H]1C[C@@H](C2=NC=C(c3ccc4c(c3)COc3cc5c(cc3-4)CCC3=C5CC([C@@H]4CCCN4C(=O)[C@@H](C)C(C)C)=N3)C2)N(C(=O)OC(C)(C)C)C1.CC[C@H]1C[C@@H](C2=NC=C(c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3CCCN3C(=O)[C@@H](C)C(C)C)C6)C2)N(C(=O)[C@H](C)c2ccccc2)C1.COC(=O)N[C@@H](C(=O)O)c1ccccc1
• InChI: InChI=1S/C48H52N4O3.C44H54N4O4.C31H34BrNO7.C10H11NO4/c1-6-31-19-45(52(26-31)48(54)30(5)32-11-8-7-9-12-32)42-22-35(25-49-42)33-14-16-37-36(20-33)27-55-46-24-38-34(21-40(37)46)15-17-41-39(38)23-43(50-41)44-13-10-18-51(44)47(53)29(4)28(2)3;1-8-27-16-40(48(23-27)43(50)52-44(5,6)7)37-19-30(22-45-37)28-11-13-32-31(17-28)24-51-41-21-33-29(18-35(32)41)12-14-36-34(33)20-38(46-36)39-10-9-15-47(39)42(49)26(4)25(2)3;1-5-17-10-25(33(14-17)30(37)40-31(2,3)4)29(36)39-16-26(34)19-6-8-21-20(11-19)15-38-27-13-22-18(12-23(21)27)7-9-24(32)28(22)35;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h7-9,11-12,14-17,20-21,24-25,28-31,44-45H,6,10,13,18-19,22-23,26-27H2,1-5H3;11,13,17-18,21-22,25-27,39-40H,8-10,12,14-16,19-20,23-24H2,1-7H3;6,8,11-13,17,24-25H,5,7,9-10,14-16H2,1-4H3;2-6,8H,1H3,(H,11,14)(H,12,13)/t29-,30+,31-,44-,45-;26-,27-,39-,40-;17-,24?,25?;8-/m0001/s1
• InChIKey: AEASWCWXWNJXTR-IXMCILDRSA-N
• XLogP: 26.25
• TPSA: 333.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2257.63
LogP ≤ 5	26.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (4S)-4-ethylpyrrolidine-1,2-dicarboxylate;tert-butyl (2S,4S)-2-[4-[6-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidine-1-carboxylate;(2S)-1-[(2S)-2-[17-[2-[(2S,4S)-4-ethyl-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid?

The IUPAC name of 2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (4S)-4-ethylpyrrolidine-1,2-dicarboxylate;tert-butyl (2S,4S)-2-[4-[6-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidine-1-carboxylate;(2S)-1-[(2S)-2-[17-[2-[(2S,4S)-4-ethyl-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid (CID 157085546) is 2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (4S)-4-ethylpyrrolidine-1,2-dicarboxylate;tert-butyl (2S,4S)-2-[4-[6-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidine-1-carboxylate;(2S)-1-[(2S)-2-[17-[2-[(2S,4S)-4-ethyl-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid.

What is the SMILES notation for 2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (4S)-4-ethylpyrrolidine-1,2-dicarboxylate;tert-butyl (2S,4S)-2-[4-[6-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidine-1-carboxylate;(2S)-1-[(2S)-2-[17-[2-[(2S,4S)-4-ethyl-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid?

The canonical SMILES for 2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (4S)-4-ethylpyrrolidine-1,2-dicarboxylate;tert-butyl (2S,4S)-2-[4-[6-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidine-1-carboxylate;(2S)-1-[(2S)-2-[17-[2-[(2S,4S)-4-ethyl-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid is CC[C@H]1CC(C(=O)OCC(=O)c2ccc3c(c2)COc2cc4c(cc2-3)CCC(Br)C4=O)N(C(=O)OC(C)(C)C)C1.CC[C@H]1C[C@@H](C2=NC=C(c3ccc4c(c3)COc3cc5c(cc3-4)CCC3=C5CC([C@@H]4CCCN4C(=O)[C@@H](C)C(C)C)=N3)C2)N(C(=O)OC(C)(C)C)C1.CC[C@H]1C[C@@H](C2=NC=C(c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3CCCN3C(=O)[C@@H](C)C(C)C)C6)C2)N(C(=O)[C@H](C)c2ccccc2)C1.COC(=O)N[C@@H](C(=O)O)c1ccccc1.

What is the InChIKey of 2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (4S)-4-ethylpyrrolidine-1,2-dicarboxylate;tert-butyl (2S,4S)-2-[4-[6-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidine-1-carboxylate;(2S)-1-[(2S)-2-[17-[2-[(2S,4S)-4-ethyl-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid?

The InChIKey is AEASWCWXWNJXTR-IXMCILDRSA-N. The full InChI is InChI=1S/C48H52N4O3.C44H54N4O4.C31H34BrNO7.C10H11NO4/c1-6-31-19-45(52(26-31)48(54)30(5)32-11-8-7-9-12-32)42-22-35(25-49-42)33-14-16-37-36(20-33)27-55-46-24-38-34(21-40(37)46)15-17-41-39(38)23-43(50-41)44-13-10-18-51(44)47(53)29(4)28(2)3;1-8-27-16-40(48(23-27)43(50)52-44(5,6)7)37-19-30(22-45-37)28-11-13-32-31(17-28)24-51-41-21-33-29(18-35(32)41)12-14-36-34(33)20-38(46-36)39-10-9-15-47(39)42(49)26(4)25(2)3;1-5-17-10-25(33(14-17)30(37)40-31(2,3)4)29(36)39-16-26(34)19-6-8-21-20(11-19)15-38-27-13-22-18(12-23(21)27)7-9-24(32)28(22)35;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h7-9,11-12,14-17,20-21,24-25,28-31,44-45H,6,10,13,18-19,22-23,26-27H2,1-5H3;11,13,17-18,21-22,25-27,39-40H,8-10,12,14-16,19-20,23-24H2,1-7H3;6,8,11-13,17,24-25H,5,7,9-10,14-16H2,1-4H3;2-6,8H,1H3,(H,11,14)(H,12,13)/t29-,30+,31-,44-,45-;26-,27-,39-,40-;17-,24?,25?;8-/m0001/s1.

What are the key properties of 2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (4S)-4-ethylpyrrolidine-1,2-dicarboxylate;tert-butyl (2S,4S)-2-[4-[6-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidine-1-carboxylate;(2S)-1-[(2S)-2-[17-[2-[(2S,4S)-4-ethyl-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid?

2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (4S)-4-ethylpyrrolidine-1,2-dicarboxylate;tert-butyl (2S,4S)-2-[4-[6-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidine-1-carboxylate;(2S)-1-[(2S)-2-[17-[2-[(2S,4S)-4-ethyl-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid has a molecular weight of 2257.63 g/mol, XLogP of 26.25, 22 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (4S)-4-ethylpyrrolidine-1,2-dicarboxylate;tert-butyl (2S,4S)-2-[4-[6-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-3H-pyrrol-2-yl]-4-ethylpyrrolidine-1-carboxylate;(2S)-1-[(2S)-2-[17-[2-[(2S,4S)-4-ethyl-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid is sourced from PubChem (CID 157085546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).