[(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)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate

C63H86ClN11O16S — CID 122596980

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)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]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)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate (PubChem CID 122596980) has the molecular formula C63H86ClN11O16S and a molecular weight of 1320.96 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)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]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)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate
• PubChem CID: 122596980
• Molecular Formula: C63H86ClN11O16S
• Molecular Weight: 1320.96 g/mol
• Exact Mass: 1319.57
• 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)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]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(=S)NCCCCN3C(=O)C=CC3=O)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/C63H86ClN11O16S/c1-35(2)53(70-60(92)67-22-11-12-24-75-49(76)20-21-50(75)77)56(80)69-42(16-14-23-66-59(65)83)55(79)68-41-19-18-40(32-43(41)74-25-27-88-28-26-74)57(81)72(7)38(5)58(82)90-48-33-51(78)73(8)44-30-39(31-45(86-9)52(44)64)29-36(3)15-13-17-47(87-10)63(85)34-46(89-61(84)71-63)37(4)54-62(48,6)91-54/h13,15,17-21,30-32,35,37-38,42,46-48,53-54,85H,11-12,14,16,22-29,33-34H2,1-10H3,(H,68,79)(H,69,80)(H,71,84)(H3,65,66,83)(H2,67,70,92)/b17-13+,36-15+/t37-,38+,42+,46+,47-,48+,53+,54+,62+,63+/m1/s1
• InChIKey: GYKOMIHYQDINDI-DEMJLJOBSA-N
• XLogP: 3.73
• TPSA: 343.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1320.96
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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-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)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]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)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate (CID 122596980) 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)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]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)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]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)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]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(=S)NCCCCN3C(=O)C=CC3=O)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)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate?

The InChIKey is GYKOMIHYQDINDI-DEMJLJOBSA-N. The full InChI is InChI=1S/C63H86ClN11O16S/c1-35(2)53(70-60(92)67-22-11-12-24-75-49(76)20-21-50(75)77)56(80)69-42(16-14-23-66-59(65)83)55(79)68-41-19-18-40(32-43(41)74-25-27-88-28-26-74)57(81)72(7)38(5)58(82)90-48-33-51(78)73(8)44-30-39(31-45(86-9)52(44)64)29-36(3)15-13-17-47(87-10)63(85)34-46(89-61(84)71-63)37(4)54-62(48,6)91-54/h13,15,17-21,30-32,35,37-38,42,46-48,53-54,85H,11-12,14,16,22-29,33-34H2,1-10H3,(H,68,79)(H,69,80)(H,71,84)(H3,65,66,83)(H2,67,70,92)/b17-13+,36-15+/t37-,38+,42+,46+,47-,48+,53+,54+,62+,63+/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)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]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)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate has a molecular weight of 1320.96 g/mol, XLogP of 3.73, 22 rotatable bonds, 8 hydrogen bond donors, and 18 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)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate is sourced from PubChem (CID 122596980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).