[5-[[(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]-3-methoxyanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate

C61H85Br2ClN8O17 — CID 139458082

About [5-[[(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]-3-methoxyanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate

[5-[[(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]-3-methoxyanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate (PubChem CID 139458082) has the molecular formula C61H85Br2ClN8O17 and a molecular weight of 1397.65 g/mol. Its IUPAC name is [5-[[(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]-3-methoxyanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate.

Molecular Properties

• Compound Name: [5-[[(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]-3-methoxyanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate
• PubChem CID: 139458082
• Molecular Formula: C61H85Br2ClN8O17
• Molecular Weight: 1397.65 g/mol
• Exact Mass: 1394.41
• IUPAC Name: [5-[[(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]-3-methoxyanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate
• SMILES: COc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(C=O)CCCCOC(=O)C(CBr)CBr)C(C)C)ccc1C(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C
• InChI: InChI=1S/C61H85Br2ClN8O17/c1-33(2)51(67-40(32-73)17-12-13-23-86-57(79)38(30-62)31-63)54(76)69-42(18-15-22-66-58(65)80)53(75)68-39-20-21-41(44(27-39)83-9)55(77)71(7)36(5)56(78)88-48-28-49(74)72(8)43-25-37(26-45(84-10)50(43)64)24-34(3)16-14-19-47(85-11)61(82)29-46(87-59(81)70-61)35(4)52-60(48,6)89-52/h14,16,19-21,25-27,32-33,35-36,38,40,42,46-48,51-52,67,82H,12-13,15,17-18,22-24,28-31H2,1-11H3,(H,68,75)(H,69,76)(H,70,81)(H3,65,66,80)/b19-14+,34-16+/t35-,36+,40?,42+,46+,47-,48+,51+,52+,60+,61+/m1/s1
• InChIKey: DADSQCCTRSQETR-FLCRSRMWSA-N
• XLogP: 6.01
• TPSA: 334.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1397.65
LogP ≤ 5	6.01
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': 'aldehyde', '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 [5-[[(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]-3-methoxyanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate?

The IUPAC name of [5-[[(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]-3-methoxyanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate (CID 139458082) is [5-[[(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]-3-methoxyanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate.

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

The canonical SMILES for [5-[[(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]-3-methoxyanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate is COc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(C=O)CCCCOC(=O)C(CBr)CBr)C(C)C)ccc1C(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C.

What is the InChIKey of [5-[[(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]-3-methoxyanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate?

The InChIKey is DADSQCCTRSQETR-FLCRSRMWSA-N. The full InChI is InChI=1S/C61H85Br2ClN8O17/c1-33(2)51(67-40(32-73)17-12-13-23-86-57(79)38(30-62)31-63)54(76)69-42(18-15-22-66-58(65)80)53(75)68-39-20-21-41(44(27-39)83-9)55(77)71(7)36(5)56(78)88-48-28-49(74)72(8)43-25-37(26-45(84-10)50(43)64)24-34(3)16-14-19-47(85-11)61(82)29-46(87-59(81)70-61)35(4)52-60(48,6)89-52/h14,16,19-21,25-27,32-33,35-36,38,40,42,46-48,51-52,67,82H,12-13,15,17-18,22-24,28-31H2,1-11H3,(H,68,75)(H,69,76)(H,70,81)(H3,65,66,80)/b19-14+,34-16+/t35-,36+,40?,42+,46+,47-,48+,51+,52+,60+,61+/m1/s1.

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

[5-[[(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]-3-methoxyanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate has a molecular weight of 1397.65 g/mol, XLogP of 6.01, 27 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(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]-3-methoxyanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate is sourced from PubChem (CID 139458082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).