[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-chloro-5-fluorobenzoyl]-methylamino]propanoate

C62H85Cl2FN10O19S — CID 139458314

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-chloro-5-fluorobenzoyl]-methylamino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-chloro-5-fluorobenzoyl]-methylamino]propanoate (PubChem CID 139458314) has the molecular formula C62H85Cl2FN10O19S and a molecular weight of 1396.38 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-chloro-5-fluorobenzoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-chloro-5-fluorobenzoyl]-methylamino]propanoate
• PubChem CID: 139458314
• Molecular Formula: C62H85Cl2FN10O19S
• Molecular Weight: 1396.38 g/mol
• Exact Mass: 1394.51
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-chloro-5-fluorobenzoyl]-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1cc(F)c(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=S)NCCOCCOCCC(=O)ON3C(=O)CCC3=O)C(C)C)cc1Cl)[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/C62H85Cl2FN10O19S/c1-32(2)52(71-59(95)68-20-22-90-24-23-89-21-18-50(79)94-75-47(76)16-17-48(75)77)55(81)69-40(14-12-19-67-58(66)84)54(80)70-41-29-38(63)37(28-39(41)65)56(82)73(7)35(5)57(83)92-46-30-49(78)74(8)42-26-36(27-43(87-9)51(42)64)25-33(3)13-11-15-45(88-10)62(86)31-44(91-60(85)72-62)34(4)53-61(46,6)93-53/h11,13,15,26-29,32,34-35,40,44-46,49,52-53,78,86H,12,14,16-25,30-31H2,1-10H3,(H,69,81)(H,70,80)(H,72,85)(H3,66,67,84)(H2,68,71,95)/b15-11+,33-13+/t34-,35+,40+,44+,45-,46+,49?,52+,53+,61+,62+/m1/s1
• InChIKey: FKRJZMAJUTTZMR-FROFNIPVSA-N
• XLogP: 3.80
• TPSA: 379.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1396.38
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-chloro-5-fluorobenzoyl]-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-chloro-5-fluorobenzoyl]-methylamino]propanoate (CID 139458314) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-chloro-5-fluorobenzoyl]-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-chloro-5-fluorobenzoyl]-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-chloro-5-fluorobenzoyl]-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1cc(F)c(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=S)NCCOCCOCCC(=O)ON3C(=O)CCC3=O)C(C)C)cc1Cl)[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-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-chloro-5-fluorobenzoyl]-methylamino]propanoate?

The InChIKey is FKRJZMAJUTTZMR-FROFNIPVSA-N. The full InChI is InChI=1S/C62H85Cl2FN10O19S/c1-32(2)52(71-59(95)68-20-22-90-24-23-89-21-18-50(79)94-75-47(76)16-17-48(75)77)55(81)69-40(14-12-19-67-58(66)84)54(80)70-41-29-38(63)37(28-39(41)65)56(82)73(7)35(5)57(83)92-46-30-49(78)74(8)42-26-36(27-43(87-9)51(42)64)25-33(3)13-11-15-45(88-10)62(86)31-44(91-60(85)72-62)34(4)53-61(46,6)93-53/h11,13,15,26-29,32,34-35,40,44-46,49,52-53,78,86H,12,14,16-25,30-31H2,1-10H3,(H,69,81)(H,70,80)(H,72,85)(H3,66,67,84)(H2,68,71,95)/b15-11+,33-13+/t34-,35+,40+,44+,45-,46+,49?,52+,53+,61+,62+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-chloro-5-fluorobenzoyl]-methylamino]propanoate?

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-chloro-5-fluorobenzoyl]-methylamino]propanoate has a molecular weight of 1396.38 g/mol, XLogP of 3.80, 26 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-8,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-chloro-5-fluorobenzoyl]-methylamino]propanoate is sourced from PubChem (CID 139458314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).