[7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[5-[[(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]oxycarbonylamino]quinolin-8-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 2-(bromomethyl)prop-2-enoate

C60H79BrClN9O15 — CID 130266858

About [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[5-[[(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]oxycarbonylamino]quinolin-8-yl]amino]-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-[[5-[[(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]oxycarbonylamino]quinolin-8-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 2-(bromomethyl)prop-2-enoate (PubChem CID 130266858) has the molecular formula C60H79BrClN9O15 and a molecular weight of 1281.70 g/mol. Its IUPAC name is [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[5-[[(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]oxycarbonylamino]quinolin-8-yl]amino]-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-[[5-[[(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]oxycarbonylamino]quinolin-8-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 2-(bromomethyl)prop-2-enoate
• PubChem CID: 130266858
• Molecular Formula: C60H79BrClN9O15
• Molecular Weight: 1281.70 g/mol
• Exact Mass: 1279.46
• IUPAC Name: [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[5-[[(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]oxycarbonylamino]quinolin-8-yl]amino]-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(NC(=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)c2cccnc12)C(C)C
• InChI: InChI=1S/C60H79BrClN9O15/c1-32(2)50(69-47(72)21-12-11-17-35(5)83-55(76)34(4)31-61)54(75)67-41(19-15-25-65-56(63)77)53(74)66-40-23-22-39(38-18-14-24-64-51(38)40)68-57(78)85-46-29-48(73)71(8)42-27-37(28-43(81-9)49(42)62)26-33(3)16-13-20-45(82-10)60(80)30-44(84-58(79)70-60)36(6)52-59(46,7)86-52/h13-14,16,18,20,22-24,27-28,32,35-36,41,44-46,50,52,80H,4,11-12,15,17,19,21,25-26,29-31H2,1-3,5-10H3,(H,66,74)(H,67,75)(H,68,78)(H,69,72)(H,70,79)(H3,63,65,77)/b20-13+,33-16+/t35?,36-,41+,44+,45-,46+,50+,52+,59+,60+/m1/s1
• InChIKey: TUPZHBWJMQXAEX-FAHWIKFJSA-N
• XLogP: 7.38
• TPSA: 329.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1281.70
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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-[[5-[[(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]oxycarbonylamino]quinolin-8-yl]amino]-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-[[5-[[(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]oxycarbonylamino]quinolin-8-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 2-(bromomethyl)prop-2-enoate (CID 130266858) is [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[5-[[(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]oxycarbonylamino]quinolin-8-yl]amino]-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-[[5-[[(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]oxycarbonylamino]quinolin-8-yl]amino]-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-[[5-[[(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]oxycarbonylamino]quinolin-8-yl]amino]-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(NC(=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)c2cccnc12)C(C)C.

What is the InChIKey of [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[5-[[(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]oxycarbonylamino]quinolin-8-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 2-(bromomethyl)prop-2-enoate?

The InChIKey is TUPZHBWJMQXAEX-FAHWIKFJSA-N. The full InChI is InChI=1S/C60H79BrClN9O15/c1-32(2)50(69-47(72)21-12-11-17-35(5)83-55(76)34(4)31-61)54(75)67-41(19-15-25-65-56(63)77)53(74)66-40-23-22-39(38-18-14-24-64-51(38)40)68-57(78)85-46-29-48(73)71(8)42-27-37(28-43(81-9)49(42)62)26-33(3)16-13-20-45(82-10)60(80)30-44(84-58(79)70-60)36(6)52-59(46,7)86-52/h13-14,16,18,20,22-24,27-28,32,35-36,41,44-46,50,52,80H,4,11-12,15,17,19,21,25-26,29-31H2,1-3,5-10H3,(H,66,74)(H,67,75)(H,68,78)(H,69,72)(H,70,79)(H3,63,65,77)/b20-13+,33-16+/t35?,36-,41+,44+,45-,46+,50+,52+,59+,60+/m1/s1.

What are the key properties of [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[5-[[(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]oxycarbonylamino]quinolin-8-yl]amino]-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-[[5-[[(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]oxycarbonylamino]quinolin-8-yl]amino]-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 1281.70 g/mol, XLogP of 7.38, 22 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[5-[[(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]oxycarbonylamino]quinolin-8-yl]amino]-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 130266858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).