[7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-methylsulfonylanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 2-(bromomethyl)prop-2-enoate

C62H86BrClN8O18S — CID 122597116

About [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-methylsulfonylanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 2-(bromomethyl)prop-2-enoate

[7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-methylsulfonylanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 2-(bromomethyl)prop-2-enoate (PubChem CID 122597116) has the molecular formula C62H86BrClN8O18S and a molecular weight of 1378.83 g/mol. Its IUPAC name is [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-methylsulfonylanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 2-(bromomethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-methylsulfonylanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 2-(bromomethyl)prop-2-enoate
• PubChem CID: 122597116
• Molecular Formula: C62H86BrClN8O18S
• Molecular Weight: 1378.83 g/mol
• Exact Mass: 1376.47
• IUPAC Name: [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-methylsulfonylanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 2-(bromomethyl)prop-2-enoate
• SMILES: C=C(CBr)C(=O)OC(C)CCCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)cc1S(C)(=O)=O)C(C)C
• InChI: InChI=1S/C62H86BrClN8O18S/c1-33(2)52(69-49(73)22-15-14-19-36(5)87-57(78)35(4)32-63)55(76)68-42(20-17-25-66-59(65)80)54(75)67-41-24-23-40(29-46(41)91(13,83)84)56(77)71(9)38(7)58(79)89-48-30-50(74)72(10)43-27-39(28-44(85-11)51(43)64)26-34(3)18-16-21-47(86-12)62(82)31-45(88-60(81)70-62)37(6)53-61(48,8)90-53/h16,18,21,23-24,27-29,33,36-38,42,45,47-48,52-53,82H,4,14-15,17,19-20,22,25-26,30-32H2,1-3,5-13H3,(H,67,75)(H,68,76)(H,69,73)(H,70,81)(H3,65,66,80)/b21-16+,34-18+/t36?,37-,38+,42+,45+,47-,48+,52+,53+,61+,62+/m1/s1
• InChIKey: CPGQGUQRYLVZIN-IJCKLTCCSA-N
• XLogP: 5.69
• TPSA: 359.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1378.83
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-methylsulfonylanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 2-(bromomethyl)prop-2-enoate?

The IUPAC name of [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-methylsulfonylanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 2-(bromomethyl)prop-2-enoate (CID 122597116) is [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-methylsulfonylanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 2-(bromomethyl)prop-2-enoate.

What is the SMILES notation for [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-methylsulfonylanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 2-(bromomethyl)prop-2-enoate?

The canonical SMILES for [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-methylsulfonylanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 2-(bromomethyl)prop-2-enoate is C=C(CBr)C(=O)OC(C)CCCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)cc1S(C)(=O)=O)C(C)C.

What is the InChIKey of [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-methylsulfonylanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 2-(bromomethyl)prop-2-enoate?

The InChIKey is CPGQGUQRYLVZIN-IJCKLTCCSA-N. The full InChI is InChI=1S/C62H86BrClN8O18S/c1-33(2)52(69-49(73)22-15-14-19-36(5)87-57(78)35(4)32-63)55(76)68-42(20-17-25-66-59(65)80)54(75)67-41-24-23-40(29-46(41)91(13,83)84)56(77)71(9)38(7)58(79)89-48-30-50(74)72(10)43-27-39(28-44(85-11)51(43)64)26-34(3)18-16-21-47(86-12)62(82)31-45(88-60(81)70-62)37(6)53-61(48,8)90-53/h16,18,21,23-24,27-29,33,36-38,42,45,47-48,52-53,82H,4,14-15,17,19-20,22,25-26,30-32H2,1-3,5-13H3,(H,67,75)(H,68,76)(H,69,73)(H,70,81)(H3,65,66,80)/b21-16+,34-18+/t36?,37-,38+,42+,45+,47-,48+,52+,53+,61+,62+/m1/s1.

What are the key properties of [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-methylsulfonylanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 2-(bromomethyl)prop-2-enoate?

[7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-methylsulfonylanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 2-(bromomethyl)prop-2-enoate has a molecular weight of 1378.83 g/mol, XLogP of 5.69, 25 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-methylsulfonylanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 2-(bromomethyl)prop-2-enoate is sourced from PubChem (CID 122597116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).