(2S)-2-acetamidopent-4-enoic acid;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,3S,5R)-5-[[[(2S)-2-acetamidopent-4-enoyl]amino]methyl]-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane

C90H141Br3N14O19 — CID 160719771

IUPAC(2S)-2-acetamidopent-4-enoic acid;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,3S,5R)-5-[[[(2S)-2-acetamidopent-4-enoyl]amino]methyl]-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane
SMILESC.C.C.C.C.C.C.C=CCOCc1ccc(Br)nc1CC(=O)[C@@H]1C[C@@]2(CN)C[C@H]2N1C(=O)OC(C)(C)C.C=CCOCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(CNC(=O)[C@H](CC=C)NC(C)=O)C[C@H]2N1C(=O)OC(C)(C)C.C=CC[C@H](NC(C)=O)C(=O)O.CC(=O)N[C@H]1CC=CCOCc2ccc(Br)nc2NC(=O)[C@@H]2C[C@@]3(CNC1=O)C[C@H]3N2C(=O)OC(C)(C)C
InChIInChI=1S/C28H38BrN5O6.C26H34BrN5O6.C22H30BrN3O4.C7H11NO3.7CH4/c1-7-9-19(31-17(3)35)24(36)30-16-28-13-20(34(21(28)14-28)26(38)40-27(4,5)6)25(37)33-23-18(15-39-12-8-2)10-11-22(29)32-23;1-15(33)29-17-7-5-6-10-37-13-16-8-9-20(27)30-21(16)31-23(35)18-11-26(14-28-22(17)34)12-19(26)32(18)24(36)38-25(2,3)4;1-5-8-29-12-14-6-7-19(23)25-15(14)9-17(27)16-10-22(13-24)11-18(22)26(16)20(28)30-21(2,3)4;1-3-4-6(7(10)11)8-5(2)9;;;;;;;/h7-8,10-11,19-21H,1-2,9,12-16H2,3-6H3,(H,30,36)(H,31,35)(H,32,33,37);5-6,8-9,17-19H,7,10-14H2,1-4H3,(H,28,34)(H,29,33)(H,30,31,35);5-7,16,18H,1,8-13,24H2,2-4H3;3,6H,1,4H2,2H3,(H,8,9)(H,10,11);7*1H4/t19-,20-,21+,28-;17-,18-,19+,26-;16-,18+,22-;6-;;;;;;;/m0000......./s1
InChIKeyRSYHUEOJYYWHFM-YDHSZUOOSA-N
MW1962.91 g/mol
LogP14.09
Rot. Bonds25

About (2S)-2-acetamidopent-4-enoic acid;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,3S,5R)-5-[[[(2S)-2-acetamidopent-4-enoyl]amino]methyl]-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane

(2S)-2-acetamidopent-4-enoic acid;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,3S,5R)-5-[[[(2S)-2-acetamidopent-4-enoyl]amino]methyl]-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane (PubChem CID 160719771) has the molecular formula C90H141Br3N14O19 and a molecular weight of 1962.91 g/mol. Its IUPAC name is (2S)-2-acetamidopent-4-enoic acid;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,3S,5R)-5-[[[(2S)-2-acetamidopent-4-enoyl]amino]methyl]-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane.

Molecular Properties

Compound Name(2S)-2-acetamidopent-4-enoic acid;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,3S,5R)-5-[[[(2S)-2-acetamidopent-4-enoyl]amino]methyl]-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane
PubChem CID160719771
Molecular FormulaC90H141Br3N14O19
Molecular Weight1962.91 g/mol
Exact Mass1958.80
IUPAC Name(2S)-2-acetamidopent-4-enoic acid;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,3S,5R)-5-[[[(2S)-2-acetamidopent-4-enoyl]amino]methyl]-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane
SMILESC.C.C.C.C.C.C.C=CCOCc1ccc(Br)nc1CC(=O)[C@@H]1C[C@@]2(CN)C[C@H]2N1C(=O)OC(C)(C)C.C=CCOCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(CNC(=O)[C@H](CC=C)NC(C)=O)C[C@H]2N1C(=O)OC(C)(C)C.C=CC[C@H](NC(C)=O)C(=O)O.CC(=O)N[C@H]1CC=CCOCc2ccc(Br)nc2NC(=O)[C@@H]2C[C@@]3(CNC1=O)C[C@H]3N2C(=O)OC(C)(C)C
InChIInChI=1S/C28H38BrN5O6.C26H34BrN5O6.C22H30BrN3O4.C7H11NO3.7CH4/c1-7-9-19(31-17(3)35)24(36)30-16-28-13-20(34(21(28)14-28)26(38)40-27(4,5)6)25(37)33-23-18(15-39-12-8-2)10-11-22(29)32-23;1-15(33)29-17-7-5-6-10-37-13-16-8-9-20(27)30-21(16)31-23(35)18-11-26(14-28-22(17)34)12-19(26)32(18)24(36)38-25(2,3)4;1-5-8-29-12-14-6-7-19(23)25-15(14)9-17(27)16-10-22(13-24)11-18(22)26(16)20(28)30-21(2,3)4;1-3-4-6(7(10)11)8-5(2)9;;;;;;;/h7-8,10-11,19-21H,1-2,9,12-16H2,3-6H3,(H,30,36)(H,31,35)(H,32,33,37);5-6,8-9,17-19H,7,10-14H2,1-4H3,(H,28,34)(H,29,33)(H,30,31,35);5-7,16,18H,1,8-13,24H2,2-4H3;3,6H,1,4H2,2H3,(H,8,9)(H,10,11);7*1H4/t19-,20-,21+,28-;17-,18-,19+,26-;16-,18+,22-;6-;;;;;;;/m0000......./s1
InChIKeyRSYHUEOJYYWHFM-YDHSZUOOSA-N
XLogP14.09
TPSA439.07 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001962.91
LogP ≤ 514.09
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-acetamidopent-4-enoic acid;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,3S,5R)-5-[[[(2S)-2-acetamidopent-4-enoyl]amino]methyl]-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamidopent-4-enoic acid;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,3S,5R)-5-[[[(2S)-2-acetamidopent-4-enoyl]amino]methyl]-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane?
The IUPAC name of (2S)-2-acetamidopent-4-enoic acid;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,3S,5R)-5-[[[(2S)-2-acetamidopent-4-enoyl]amino]methyl]-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane (CID 160719771) is (2S)-2-acetamidopent-4-enoic acid;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,3S,5R)-5-[[[(2S)-2-acetamidopent-4-enoyl]amino]methyl]-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane.
What is the SMILES notation for (2S)-2-acetamidopent-4-enoic acid;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,3S,5R)-5-[[[(2S)-2-acetamidopent-4-enoyl]amino]methyl]-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane?
The canonical SMILES for (2S)-2-acetamidopent-4-enoic acid;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,3S,5R)-5-[[[(2S)-2-acetamidopent-4-enoyl]amino]methyl]-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane is C.C.C.C.C.C.C.C=CCOCc1ccc(Br)nc1CC(=O)[C@@H]1C[C@@]2(CN)C[C@H]2N1C(=O)OC(C)(C)C.C=CCOCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(CNC(=O)[C@H](CC=C)NC(C)=O)C[C@H]2N1C(=O)OC(C)(C)C.C=CC[C@H](NC(C)=O)C(=O)O.CC(=O)N[C@H]1CC=CCOCc2ccc(Br)nc2NC(=O)[C@@H]2C[C@@]3(CNC1=O)C[C@H]3N2C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-acetamidopent-4-enoic acid;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,3S,5R)-5-[[[(2S)-2-acetamidopent-4-enoyl]amino]methyl]-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane?
The InChIKey is RSYHUEOJYYWHFM-YDHSZUOOSA-N. The full InChI is InChI=1S/C28H38BrN5O6.C26H34BrN5O6.C22H30BrN3O4.C7H11NO3.7CH4/c1-7-9-19(31-17(3)35)24(36)30-16-28-13-20(34(21(28)14-28)26(38)40-27(4,5)6)25(37)33-23-18(15-39-12-8-2)10-11-22(29)32-23;1-15(33)29-17-7-5-6-10-37-13-16-8-9-20(27)30-21(16)31-23(35)18-11-26(14-28-22(17)34)12-19(26)32(18)24(36)38-25(2,3)4;1-5-8-29-12-14-6-7-19(23)25-15(14)9-17(27)16-10-22(13-24)11-18(22)26(16)20(28)30-21(2,3)4;1-3-4-6(7(10)11)8-5(2)9;;;;;;;/h7-8,10-11,19-21H,1-2,9,12-16H2,3-6H3,(H,30,36)(H,31,35)(H,32,33,37);5-6,8-9,17-19H,7,10-14H2,1-4H3,(H,28,34)(H,29,33)(H,30,31,35);5-7,16,18H,1,8-13,24H2,2-4H3;3,6H,1,4H2,2H3,(H,8,9)(H,10,11);7*1H4/t19-,20-,21+,28-;17-,18-,19+,26-;16-,18+,22-;6-;;;;;;;/m0000......./s1.
What are the key properties of (2S)-2-acetamidopent-4-enoic acid;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,3S,5R)-5-[[[(2S)-2-acetamidopent-4-enoyl]amino]methyl]-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane?
(2S)-2-acetamidopent-4-enoic acid;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,3S,5R)-5-[[[(2S)-2-acetamidopent-4-enoyl]amino]methyl]-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane has a molecular weight of 1962.91 g/mol, XLogP of 14.09, 25 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamidopent-4-enoic acid;tert-butyl (1R,5S,20S,22R)-5-acetamido-15-bromo-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,3S,5R)-5-[[[(2S)-2-acetamidopent-4-enoyl]amino]methyl]-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane is sourced from PubChem (CID 160719771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).