[7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[8-[[(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-5-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate

C60H80Br2ClN9O15 — CID 130267171

About [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[8-[[(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-5-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate

[7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[8-[[(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-5-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate (PubChem CID 130267171) has the molecular formula C60H80Br2ClN9O15 and a molecular weight of 1362.61 g/mol. Its IUPAC name is [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[8-[[(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-5-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate.

Molecular Properties

• Compound Name: [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[8-[[(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-5-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate
• PubChem CID: 130267171
• Molecular Formula: C60H80Br2ClN9O15
• Molecular Weight: 1362.61 g/mol
• Exact Mass: 1359.38
• IUPAC Name: [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[8-[[(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-5-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)Nc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCC(C)OC(=O)C(CBr)CBr)C(C)C)c3cccnc13)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C60H80Br2ClN9O15/c1-32(2)50(70-47(73)20-11-10-16-34(4)84-55(77)37(30-61)31-62)54(76)68-41(18-14-24-66-56(64)78)53(75)67-39-21-22-40(51-38(39)17-13-23-65-51)69-57(79)86-46-28-48(74)72(7)42-26-36(27-43(82-8)49(42)63)25-33(3)15-12-19-45(83-9)60(81)29-44(85-58(80)71-60)35(5)52-59(46,6)87-52/h12-13,15,17,19,21-23,26-27,32,34-35,37,41,44-46,50,52,81H,10-11,14,16,18,20,24-25,28-31H2,1-9H3,(H,67,75)(H,68,76)(H,69,79)(H,70,73)(H,71,80)(H3,64,66,78)/b19-12+,33-15+/t34?,35-,41+,44+,45-,46+,50+,52+,59+,60+/m1/s1
• InChIKey: GPKWQLBMRLCGHQ-YPCFUGNWSA-N
• XLogP: 7.83
• TPSA: 329.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1362.61
LogP ≤ 5	7.83
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[8-[[(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-5-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate?

The IUPAC name of [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[8-[[(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-5-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate (CID 130267171) is [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[8-[[(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-5-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate.

What is the SMILES notation for [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[8-[[(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-5-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate?

The canonical SMILES for [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[8-[[(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-5-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)Nc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCC(C)OC(=O)C(CBr)CBr)C(C)C)c3cccnc13)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

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

The InChIKey is GPKWQLBMRLCGHQ-YPCFUGNWSA-N. The full InChI is InChI=1S/C60H80Br2ClN9O15/c1-32(2)50(70-47(73)20-11-10-16-34(4)84-55(77)37(30-61)31-62)54(76)68-41(18-14-24-66-56(64)78)53(75)67-39-21-22-40(51-38(39)17-13-23-65-51)69-57(79)86-46-28-48(74)72(7)42-26-36(27-43(82-8)49(42)63)25-33(3)15-12-19-45(83-9)60(81)29-44(85-58(80)71-60)35(5)52-59(46,6)87-52/h12-13,15,17,19,21-23,26-27,32,34-35,37,41,44-46,50,52,81H,10-11,14,16,18,20,24-25,28-31H2,1-9H3,(H,67,75)(H,68,76)(H,69,79)(H,70,73)(H,71,80)(H3,64,66,78)/b19-12+,33-15+/t34?,35-,41+,44+,45-,46+,50+,52+,59+,60+/m1/s1.

What are the key properties of [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[8-[[(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-5-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate?

[7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[8-[[(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-5-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate has a molecular weight of 1362.61 g/mol, XLogP of 7.83, 23 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-[[8-[[(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-5-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate is sourced from PubChem (CID 130267171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).