[(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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxy-6-methyl-1-oxoheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate

C66H94Br2ClN9O17 — CID 139458077

About [(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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxy-6-methyl-1-oxoheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate

[(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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxy-6-methyl-1-oxoheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate (PubChem CID 139458077) has the molecular formula C66H94Br2ClN9O17 and a molecular weight of 1480.78 g/mol. Its IUPAC name is [(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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxy-6-methyl-1-oxoheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [(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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxy-6-methyl-1-oxoheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate
• PubChem CID: 139458077
• Molecular Formula: C66H94Br2ClN9O17
• Molecular Weight: 1480.78 g/mol
• Exact Mass: 1477.48
• IUPAC Name: [(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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxy-6-methyl-1-oxoheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(C=O)CCCC(C)(C)OC(C=O)(CBr)CBr)C(C)C)c(N3CCOCC3)c1)[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/C66H94Br2ClN9O17/c1-38(2)55(72-44(34-79)17-14-22-63(6,7)95-65(35-67,36-68)37-80)58(83)74-46(18-15-23-71-61(70)86)57(82)73-45-21-20-43(31-47(45)78-24-26-91-27-25-78)59(84)76(9)41(5)60(85)93-52-32-53(81)77(10)48-29-42(30-49(89-11)54(48)69)28-39(3)16-13-19-51(90-12)66(88)33-50(92-62(87)75-66)40(4)56-64(52,8)94-56/h13,16,19-21,29-31,34,37-38,40-41,44,46,50-52,55-56,72,88H,14-15,17-18,22-28,32-33,35-36H2,1-12H3,(H,73,82)(H,74,83)(H,75,87)(H3,70,71,86)/b19-13+,39-16+/t40-,41+,44?,46+,50+,51-,52+,55+,56+,64+,66+/m1/s1
• InChIKey: HKTIXWOKEPANEH-JGUUQXHYSA-N
• XLogP: 6.41
• TPSA: 337.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1480.78
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'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 [(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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxy-6-methyl-1-oxoheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate?

The IUPAC name of [(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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxy-6-methyl-1-oxoheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate (CID 139458077) is [(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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxy-6-methyl-1-oxoheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate.

What is the SMILES notation for [(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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxy-6-methyl-1-oxoheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate?

The canonical SMILES for [(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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxy-6-methyl-1-oxoheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(C=O)CCCC(C)(C)OC(C=O)(CBr)CBr)C(C)C)c(N3CCOCC3)c1)[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 [(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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxy-6-methyl-1-oxoheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate?

The InChIKey is HKTIXWOKEPANEH-JGUUQXHYSA-N. The full InChI is InChI=1S/C66H94Br2ClN9O17/c1-38(2)55(72-44(34-79)17-14-22-63(6,7)95-65(35-67,36-68)37-80)58(83)74-46(18-15-23-71-61(70)86)57(82)73-45-21-20-43(31-47(45)78-24-26-91-27-25-78)59(84)76(9)41(5)60(85)93-52-32-53(81)77(10)48-29-42(30-49(89-11)54(48)69)28-39(3)16-13-19-51(90-12)66(88)33-50(92-62(87)75-66)40(4)56-64(52,8)94-56/h13,16,19-21,29-31,34,37-38,40-41,44,46,50-52,55-56,72,88H,14-15,17-18,22-28,32-33,35-36H2,1-12H3,(H,73,82)(H,74,83)(H,75,87)(H3,70,71,86)/b19-13+,39-16+/t40-,41+,44?,46+,50+,51-,52+,55+,56+,64+,66+/m1/s1.

What are the key properties of [(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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxy-6-methyl-1-oxoheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate?

[(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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxy-6-methyl-1-oxoheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate has a molecular weight of 1480.78 g/mol, XLogP of 6.41, 28 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]oxy-6-methyl-1-oxoheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate is sourced from PubChem (CID 139458077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).