benzyl (1R,3S,6S,9E)-3-carbamoyl-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-9,13(20),14,16(19)-tetraene-7-carboxylate;benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carboxamide;(2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride

C116H143ClN16O23 — CID 164976831

About benzyl (1R,3S,6S,9E)-3-carbamoyl-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-9,13(20),14,16(19)-tetraene-7-carboxylate;benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carboxamide;(2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride

benzyl (1R,3S,6S,9E)-3-carbamoyl-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-9,13(20),14,16(19)-tetraene-7-carboxylate;benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carboxamide;(2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride (PubChem CID 164976831) has the molecular formula C116H143ClN16O23 and a molecular weight of 2164.96 g/mol. Its IUPAC name is benzyl (1R,3S,6S,9E)-3-carbamoyl-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-9,13(20),14,16(19)-tetraene-7-carboxylate;benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carboxamide;(2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: benzyl (1R,3S,6S,9E)-3-carbamoyl-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-9,13(20),14,16(19)-tetraene-7-carboxylate;benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carboxamide;(2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride
• PubChem CID: 164976831
• Molecular Formula: C116H143ClN16O23
• Molecular Weight: 2164.96 g/mol
• Exact Mass: 2163.02
• IUPAC Name: benzyl (1R,3S,6S,9E)-3-carbamoyl-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-9,13(20),14,16(19)-tetraene-7-carboxylate;benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carboxamide;(2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride
• SMILES: C=CCN(C(=O)OCc1ccccc1)[C@@H](CC(C)C)C(=O)O.C=CCOc1ccc2c(c1)[C@@]1(C[C@@H](C(N)=O)N(C(=O)[C@H](CC(C)C)N(CC=C)C(=O)OCc3ccccc3)C1)C(=O)N2.C=CCOc1ccc2c(c1)[C@]1(CN[C@H](C(N)=O)C1)C(=O)N2.CC(C)C[C@@H]1NCCCCOc2ccc3c(c2)[C@@]2(C[C@@H](C(N)=O)N(C2)C1=O)C(=O)N3.CC(C)C[C@H]1C(=O)N2C[C@]3(C[C@H]2C(N)=O)C(=O)Nc2ccc(cc23)OC/C=C/CN1C(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C32H38N4O6.C30H34N4O6.C22H30N4O4.C17H23NO4.C15H17N3O3.ClH/c1-5-14-35(31(40)42-19-22-10-8-7-9-11-22)26(16-21(3)4)29(38)36-20-32(18-27(36)28(33)37)24-17-23(41-15-6-2)12-13-25(24)34-30(32)39;1-19(2)14-24-27(36)34-18-30(16-25(34)26(31)35)22-15-21(10-11-23(22)32-28(30)37)39-13-7-6-12-33(24)29(38)40-17-20-8-4-3-5-9-20;1-13(2)9-17-20(28)26-12-22(11-18(26)19(23)27)15-10-14(30-8-4-3-7-24-17)5-6-16(15)25-21(22)29;1-4-10-18(15(16(19)20)11-13(2)3)17(21)22-12-14-8-6-5-7-9-14;1-2-5-21-9-3-4-11-10(6-9)15(14(20)18-11)7-12(13(16)19)17-8-15;/h5-13,17,21,26-27H,1-2,14-16,18-20H2,3-4H3,(H2,33,37)(H,34,39);3-11,15,19,24-25H,12-14,16-18H2,1-2H3,(H2,31,35)(H,32,37);5-6,10,13,17-18,24H,3-4,7-9,11-12H2,1-2H3,(H2,23,27)(H,25,29);4-9,13,15H,1,10-12H2,2-3H3,(H,19,20);2-4,6,12,17H,1,5,7-8H2,(H2,16,19)(H,18,20);1H/b;7-6+;;;;/t26-,27-,32-;24-,25-,30-;17-,18-,22-;15-;12-,15-;/m00000./s1
• InChIKey: QELRNJKTXLWAPK-MLZLRCJRSA-N
• XLogP: 11.89
• TPSA: 536.59 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2164.96
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,3S,6S,9E)-3-carbamoyl-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-9,13(20),14,16(19)-tetraene-7-carboxylate;benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carboxamide;(2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride?

The IUPAC name of benzyl (1R,3S,6S,9E)-3-carbamoyl-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-9,13(20),14,16(19)-tetraene-7-carboxylate;benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carboxamide;(2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride (CID 164976831) is benzyl (1R,3S,6S,9E)-3-carbamoyl-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-9,13(20),14,16(19)-tetraene-7-carboxylate;benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carboxamide;(2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride.

What is the SMILES notation for benzyl (1R,3S,6S,9E)-3-carbamoyl-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-9,13(20),14,16(19)-tetraene-7-carboxylate;benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carboxamide;(2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride?

The canonical SMILES for benzyl (1R,3S,6S,9E)-3-carbamoyl-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-9,13(20),14,16(19)-tetraene-7-carboxylate;benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carboxamide;(2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride is C=CCN(C(=O)OCc1ccccc1)[C@@H](CC(C)C)C(=O)O.C=CCOc1ccc2c(c1)[C@@]1(C[C@@H](C(N)=O)N(C(=O)[C@H](CC(C)C)N(CC=C)C(=O)OCc3ccccc3)C1)C(=O)N2.C=CCOc1ccc2c(c1)[C@]1(CN[C@H](C(N)=O)C1)C(=O)N2.CC(C)C[C@@H]1NCCCCOc2ccc3c(c2)[C@@]2(C[C@@H](C(N)=O)N(C2)C1=O)C(=O)N3.CC(C)C[C@H]1C(=O)N2C[C@]3(C[C@H]2C(N)=O)C(=O)Nc2ccc(cc23)OC/C=C/CN1C(=O)OCc1ccccc1.Cl.

What is the InChIKey of benzyl (1R,3S,6S,9E)-3-carbamoyl-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-9,13(20),14,16(19)-tetraene-7-carboxylate;benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carboxamide;(2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride?

The InChIKey is QELRNJKTXLWAPK-MLZLRCJRSA-N. The full InChI is InChI=1S/C32H38N4O6.C30H34N4O6.C22H30N4O4.C17H23NO4.C15H17N3O3.ClH/c1-5-14-35(31(40)42-19-22-10-8-7-9-11-22)26(16-21(3)4)29(38)36-20-32(18-27(36)28(33)37)24-17-23(41-15-6-2)12-13-25(24)34-30(32)39;1-19(2)14-24-27(36)34-18-30(16-25(34)26(31)35)22-15-21(10-11-23(22)32-28(30)37)39-13-7-6-12-33(24)29(38)40-17-20-8-4-3-5-9-20;1-13(2)9-17-20(28)26-12-22(11-18(26)19(23)27)15-10-14(30-8-4-3-7-24-17)5-6-16(15)25-21(22)29;1-4-10-18(15(16(19)20)11-13(2)3)17(21)22-12-14-8-6-5-7-9-14;1-2-5-21-9-3-4-11-10(6-9)15(14(20)18-11)7-12(13(16)19)17-8-15;/h5-13,17,21,26-27H,1-2,14-16,18-20H2,3-4H3,(H2,33,37)(H,34,39);3-11,15,19,24-25H,12-14,16-18H2,1-2H3,(H2,31,35)(H,32,37);5-6,10,13,17-18,24H,3-4,7-9,11-12H2,1-2H3,(H2,23,27)(H,25,29);4-9,13,15H,1,10-12H2,2-3H3,(H,19,20);2-4,6,12,17H,1,5,7-8H2,(H2,16,19)(H,18,20);1H/b;7-6+;;;;/t26-,27-,32-;24-,25-,30-;17-,18-,22-;15-;12-,15-;/m00000./s1.

What are the key properties of benzyl (1R,3S,6S,9E)-3-carbamoyl-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-9,13(20),14,16(19)-tetraene-7-carboxylate;benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carboxamide;(2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride?

benzyl (1R,3S,6S,9E)-3-carbamoyl-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-9,13(20),14,16(19)-tetraene-7-carboxylate;benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carboxamide;(2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride has a molecular weight of 2164.96 g/mol, XLogP of 11.89, 32 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,3S,6S,9E)-3-carbamoyl-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-9,13(20),14,16(19)-tetraene-7-carboxylate;benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;(1R,3S,6S)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carboxamide;(2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride is sourced from PubChem (CID 164976831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).