[7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[6-[[(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-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate

C61H82Br2ClN9O15 — CID 130267084

About [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[6-[[(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-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate

[7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[6-[[(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-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate (PubChem CID 130267084) has the molecular formula C61H82Br2ClN9O15 and a molecular weight of 1376.64 g/mol. Its IUPAC name is [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[6-[[(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-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate.

Molecular Properties

• Compound Name: [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[6-[[(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-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate
• PubChem CID: 130267084
• Molecular Formula: C61H82Br2ClN9O15
• Molecular Weight: 1376.64 g/mol
• Exact Mass: 1373.40
• IUPAC Name: [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[6-[[(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-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)Nc1ccc3nc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCC(C)(C)OC(=O)C(CBr)CBr)C(C)C)ccc3c1)[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/C61H82Br2ClN9O15/c1-33(2)51(71-48(74)18-11-12-23-59(5,6)88-55(78)38(31-62)32-63)54(77)69-41(16-14-24-66-56(65)79)53(76)70-47-22-19-37-28-39(20-21-40(37)68-47)67-57(80)86-46-29-49(75)73(8)42-26-36(27-43(83-9)50(42)64)25-34(3)15-13-17-45(84-10)61(82)30-44(85-58(81)72-61)35(4)52-60(46,7)87-52/h13,15,17,19-22,26-28,33,35,38,41,44-46,51-52,82H,11-12,14,16,18,23-25,29-32H2,1-10H3,(H,67,80)(H,69,77)(H,71,74)(H,72,81)(H3,65,66,79)(H,68,70,76)/b17-13+,34-15+/t35-,41+,44+,45-,46+,51+,52+,60+,61+/m1/s1
• InChIKey: FRIWEPPOJVZZJN-NADANJQUSA-N
• XLogP: 8.22
• TPSA: 329.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1376.64
LogP ≤ 5	8.22
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-[[6-[[(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-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate?

The IUPAC name of [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[6-[[(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-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate (CID 130267084) is [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[6-[[(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-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate.

What is the SMILES notation for [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[6-[[(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-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate?

The canonical SMILES for [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[6-[[(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-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)Nc1ccc3nc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCC(C)(C)OC(=O)C(CBr)CBr)C(C)C)ccc3c1)[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-[[6-[[(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-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate?

The InChIKey is FRIWEPPOJVZZJN-NADANJQUSA-N. The full InChI is InChI=1S/C61H82Br2ClN9O15/c1-33(2)51(71-48(74)18-11-12-23-59(5,6)88-55(78)38(31-62)32-63)54(77)69-41(16-14-24-66-56(65)79)53(76)70-47-22-19-37-28-39(20-21-40(37)68-47)67-57(80)86-46-29-49(75)73(8)42-26-36(27-43(83-9)50(42)64)25-34(3)15-13-17-45(84-10)61(82)30-44(85-58(81)72-61)35(4)52-60(46,7)87-52/h13,15,17,19-22,26-28,33,35,38,41,44-46,51-52,82H,11-12,14,16,18,23-25,29-32H2,1-10H3,(H,67,80)(H,69,77)(H,71,74)(H,72,81)(H3,65,66,79)(H,68,70,76)/b17-13+,34-15+/t35-,41+,44+,45-,46+,51+,52+,60+,61+/m1/s1.

What are the key properties of [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[6-[[(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-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate?

[7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[6-[[(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-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate has a molecular weight of 1376.64 g/mol, XLogP of 8.22, 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-[[6-[[(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-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate is sourced from PubChem (CID 130267084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).