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

C62H87Br2ClN8O17 — CID 122597084

About [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[2-[[(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]-5-methoxyanilino]-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-[2-[[(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]-5-methoxyanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate (PubChem CID 122597084) has the molecular formula C62H87Br2ClN8O17 and a molecular weight of 1411.68 g/mol. Its IUPAC name is [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[2-[[(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]-5-methoxyanilino]-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-[2-[[(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]-5-methoxyanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate
• PubChem CID: 122597084
• Molecular Formula: C62H87Br2ClN8O17
• Molecular Weight: 1411.68 g/mol
• Exact Mass: 1408.42
• IUPAC Name: [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[2-[[(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]-5-methoxyanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate
• SMILES: COc1ccc(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)c(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCC(C)OC(=O)C(CBr)CBr)C(C)C)c1
• InChI: InChI=1S/C62H87Br2ClN8O17/c1-33(2)52(70-49(74)21-14-13-18-35(4)87-58(80)39(31-63)32-64)55(77)68-42(19-16-24-67-59(66)81)54(76)69-43-28-40(84-10)22-23-41(43)56(78)72(8)37(6)57(79)89-48-29-50(75)73(9)44-26-38(27-45(85-11)51(44)65)25-34(3)17-15-20-47(86-12)62(83)30-46(88-60(82)71-62)36(5)53-61(48,7)90-53/h15,17,20,22-23,26-28,33,35-37,39,42,46-48,52-53,83H,13-14,16,18-19,21,24-25,29-32H2,1-12H3,(H,68,77)(H,69,76)(H,70,74)(H,71,82)(H3,66,67,81)/b20-15+,34-17+/t35?,36-,37+,42+,46+,47-,48+,52+,53+,61+,62+/m1/s1
• InChIKey: ZWDZSYHTNWKTEZ-LTXHOZKCSA-N
• XLogP: 6.75
• TPSA: 334.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1411.68
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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-[2-[[(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]-5-methoxyanilino]-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-[2-[[(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]-5-methoxyanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate (CID 122597084) is [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[2-[[(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]-5-methoxyanilino]-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-[2-[[(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]-5-methoxyanilino]-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-[2-[[(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]-5-methoxyanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate is COc1ccc(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)c(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCC(C)OC(=O)C(CBr)CBr)C(C)C)c1.

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

The InChIKey is ZWDZSYHTNWKTEZ-LTXHOZKCSA-N. The full InChI is InChI=1S/C62H87Br2ClN8O17/c1-33(2)52(70-49(74)21-14-13-18-35(4)87-58(80)39(31-63)32-64)55(77)68-42(19-16-24-67-59(66)81)54(76)69-43-28-40(84-10)22-23-41(43)56(78)72(8)37(6)57(79)89-48-29-50(75)73(9)44-26-38(27-45(85-11)51(44)65)25-34(3)17-15-20-47(86-12)62(83)30-46(88-60(82)71-62)36(5)53-61(48,7)90-53/h15,17,20,22-23,26-28,33,35-37,39,42,46-48,52-53,83H,13-14,16,18-19,21,24-25,29-32H2,1-12H3,(H,68,77)(H,69,76)(H,70,74)(H,71,82)(H3,66,67,81)/b20-15+,34-17+/t35?,36-,37+,42+,46+,47-,48+,52+,53+,61+,62+/m1/s1.

What are the key properties of [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[2-[[(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]-5-methoxyanilino]-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-[2-[[(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]-5-methoxyanilino]-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 1411.68 g/mol, XLogP of 6.75, 26 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[2-[[(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]-5-methoxyanilino]-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 122597084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).