(2,5-dioxopyrrolidin-1-yl) 3-[2-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[(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]oxycarbonylamino]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioylamino]ethoxy]propanoate

C57H77ClN10O17S — CID 130267361

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[(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]oxycarbonylamino]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioylamino]ethoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[(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]oxycarbonylamino]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioylamino]ethoxy]propanoate (PubChem CID 130267361) has the molecular formula C57H77ClN10O17S and a molecular weight of 1241.82 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[(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]oxycarbonylamino]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioylamino]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[(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]oxycarbonylamino]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioylamino]ethoxy]propanoate
• PubChem CID: 130267361
• Molecular Formula: C57H77ClN10O17S
• Molecular Weight: 1241.82 g/mol
• Exact Mass: 1240.49
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[(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]oxycarbonylamino]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioylamino]ethoxy]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)Nc1ccc(NC(=O)[C@H](CCCCNC(N)=O)NC(=O)[C@@H](NC(=S)NCCOCCC(=O)ON3C(=O)CCC3=O)C(C)C)cc1)[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/C57H77ClN10O17S/c1-31(2)48(65-53(86)61-23-25-81-24-21-46(72)85-68-43(69)19-20-44(68)70)51(74)64-37(13-9-10-22-60-52(59)75)50(73)62-35-15-17-36(18-16-35)63-54(76)83-42-29-45(71)67(6)38-27-34(28-39(79-7)47(38)58)26-32(3)12-11-14-41(80-8)57(78)30-40(82-55(77)66-57)33(4)49-56(42,5)84-49/h11-12,14-18,27-28,31,33,37,40-42,48-49,78H,9-10,13,19-26,29-30H2,1-8H3,(H,62,73)(H,63,76)(H,64,74)(H,66,77)(H3,59,60,75)(H2,61,65,86)/b14-11+,32-12+/t33-,37+,40+,41-,42+,48+,49+,56+,57+/m1/s1
• InChIKey: SBBKLKKGPLZALL-YEGVOWNTSA-N
• XLogP: 4.14
• TPSA: 358.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.82
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	9
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 (2,5-dioxopyrrolidin-1-yl) 3-[2-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[(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]oxycarbonylamino]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioylamino]ethoxy]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[(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]oxycarbonylamino]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioylamino]ethoxy]propanoate (CID 130267361) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[(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]oxycarbonylamino]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioylamino]ethoxy]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[(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]oxycarbonylamino]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioylamino]ethoxy]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[(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]oxycarbonylamino]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioylamino]ethoxy]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)Nc1ccc(NC(=O)[C@H](CCCCNC(N)=O)NC(=O)[C@@H](NC(=S)NCCOCCC(=O)ON3C(=O)CCC3=O)C(C)C)cc1)[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 (2,5-dioxopyrrolidin-1-yl) 3-[2-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[(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]oxycarbonylamino]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioylamino]ethoxy]propanoate?

The InChIKey is SBBKLKKGPLZALL-YEGVOWNTSA-N. The full InChI is InChI=1S/C57H77ClN10O17S/c1-31(2)48(65-53(86)61-23-25-81-24-21-46(72)85-68-43(69)19-20-44(68)70)51(74)64-37(13-9-10-22-60-52(59)75)50(73)62-35-15-17-36(18-16-35)63-54(76)83-42-29-45(71)67(6)38-27-34(28-39(79-7)47(38)58)26-32(3)12-11-14-41(80-8)57(78)30-40(82-55(77)66-57)33(4)49-56(42,5)84-49/h11-12,14-18,27-28,31,33,37,40-42,48-49,78H,9-10,13,19-26,29-30H2,1-8H3,(H,62,73)(H,63,76)(H,64,74)(H,66,77)(H3,59,60,75)(H2,61,65,86)/b14-11+,32-12+/t33-,37+,40+,41-,42+,48+,49+,56+,57+/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[(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]oxycarbonylamino]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioylamino]ethoxy]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[2-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[(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]oxycarbonylamino]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioylamino]ethoxy]propanoate has a molecular weight of 1241.82 g/mol, XLogP of 4.14, 22 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[[(2S)-1-[[(2S)-6-(carbamoylamino)-1-[4-[[(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]oxycarbonylamino]anilino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioylamino]ethoxy]propanoate is sourced from PubChem (CID 130267361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).