[7-[[2-[[5-(carbamoylamino)-1-[3-chloro-4-[[(2S)-1-[[(2R,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]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate

C58H78Br2Cl2N8O16 — CID 145163789

About [7-[[2-[[5-(carbamoylamino)-1-[3-chloro-4-[[(2S)-1-[[(2R,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]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate

[7-[[2-[[5-(carbamoylamino)-1-[3-chloro-4-[[(2S)-1-[[(2R,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]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate (PubChem CID 145163789) has the molecular formula C58H78Br2Cl2N8O16 and a molecular weight of 1374.02 g/mol. Its IUPAC name is [7-[[2-[[5-(carbamoylamino)-1-[3-chloro-4-[[(2S)-1-[[(2R,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]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate.

Molecular Properties

• Compound Name: [7-[[2-[[5-(carbamoylamino)-1-[3-chloro-4-[[(2S)-1-[[(2R,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]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate
• PubChem CID: 145163789
• Molecular Formula: C58H78Br2Cl2N8O16
• Molecular Weight: 1374.02 g/mol
• Exact Mass: 1370.33
• IUPAC Name: [7-[[2-[[5-(carbamoylamino)-1-[3-chloro-4-[[(2S)-1-[[(2R,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]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCCCC(C)OC(=O)C(CBr)CBr)cc1Cl)[C@]1(C)OC1[C@H](C)C1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C58H78Br2Cl2N8O16/c1-31-14-12-17-44(82-9)58(80)27-43(84-56(79)68-58)33(3)50-57(5,86-50)45(26-48(73)70(7)41-23-35(22-31)24-42(81-8)49(41)62)85-53(76)34(4)69(6)52(75)38-20-19-37(25-39(38)61)66-51(74)40(16-13-21-64-55(63)78)67-47(72)30-65-46(71)18-11-10-15-32(2)83-54(77)36(28-59)29-60/h12,14,17,19-20,23-25,32-34,36,40,43-45,50,80H,10-11,13,15-16,18,21-22,26-30H2,1-9H3,(H,65,71)(H,66,74)(H,67,72)(H,68,79)(H3,63,64,78)/b17-12+,31-14+/t32?,33-,34+,40?,43?,44-,45+,50?,57+,58+/m1/s1
• InChIKey: HGXXLQOAUFNUOV-KIDILNBNSA-N
• XLogP: 6.37
• TPSA: 325.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1374.02
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	7
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-[[2-[[5-(carbamoylamino)-1-[3-chloro-4-[[(2S)-1-[[(2R,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]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate?

The IUPAC name of [7-[[2-[[5-(carbamoylamino)-1-[3-chloro-4-[[(2S)-1-[[(2R,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]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate (CID 145163789) is [7-[[2-[[5-(carbamoylamino)-1-[3-chloro-4-[[(2S)-1-[[(2R,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]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate.

What is the SMILES notation for [7-[[2-[[5-(carbamoylamino)-1-[3-chloro-4-[[(2S)-1-[[(2R,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]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate?

The canonical SMILES for [7-[[2-[[5-(carbamoylamino)-1-[3-chloro-4-[[(2S)-1-[[(2R,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]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCCCC(C)OC(=O)C(CBr)CBr)cc1Cl)[C@]1(C)OC1[C@H](C)C1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [7-[[2-[[5-(carbamoylamino)-1-[3-chloro-4-[[(2S)-1-[[(2R,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]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate?

The InChIKey is HGXXLQOAUFNUOV-KIDILNBNSA-N. The full InChI is InChI=1S/C58H78Br2Cl2N8O16/c1-31-14-12-17-44(82-9)58(80)27-43(84-56(79)68-58)33(3)50-57(5,86-50)45(26-48(73)70(7)41-23-35(22-31)24-42(81-8)49(41)62)85-53(76)34(4)69(6)52(75)38-20-19-37(25-39(38)61)66-51(74)40(16-13-21-64-55(63)78)67-47(72)30-65-46(71)18-11-10-15-32(2)83-54(77)36(28-59)29-60/h12,14,17,19-20,23-25,32-34,36,40,43-45,50,80H,10-11,13,15-16,18,21-22,26-30H2,1-9H3,(H,65,71)(H,66,74)(H,67,72)(H,68,79)(H3,63,64,78)/b17-12+,31-14+/t32?,33-,34+,40?,43?,44-,45+,50?,57+,58+/m1/s1.

What are the key properties of [7-[[2-[[5-(carbamoylamino)-1-[3-chloro-4-[[(2S)-1-[[(2R,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]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate?

[7-[[2-[[5-(carbamoylamino)-1-[3-chloro-4-[[(2S)-1-[[(2R,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]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate has a molecular weight of 1374.02 g/mol, XLogP of 6.37, 24 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[2-[[5-(carbamoylamino)-1-[3-chloro-4-[[(2S)-1-[[(2R,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]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate is sourced from PubChem (CID 145163789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).