(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[5-chloro-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]-2-fluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate

C56H72Cl2FN9O17 — CID 130267222

About (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[5-chloro-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]-2-fluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[5-chloro-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]-2-fluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate (PubChem CID 130267222) has the molecular formula C56H72Cl2FN9O17 and a molecular weight of 1233.14 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[5-chloro-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]-2-fluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[5-chloro-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]-2-fluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
• PubChem CID: 130267222
• Molecular Formula: C56H72Cl2FN9O17
• Molecular Weight: 1233.14 g/mol
• Exact Mass: 1231.44
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[5-chloro-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]-2-fluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)Nc1cc(F)c(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCC(=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/C56H72Cl2FN9O17/c1-28(2)48(65-42(69)16-9-10-17-46(73)85-68-43(70)18-19-44(68)71)51(75)62-34(14-12-20-61-52(60)76)50(74)63-36-24-32(57)35(25-33(36)59)64-53(77)83-41-26-45(72)67(6)37-22-31(23-38(80-7)47(37)58)21-29(3)13-11-15-40(81-8)56(79)27-39(82-54(78)66-56)30(4)49-55(41,5)84-49/h11,13,15,22-25,28,30,34,39-41,48-49,79H,9-10,12,14,16-21,26-27H2,1-8H3,(H,62,75)(H,63,74)(H,64,77)(H,65,69)(H,66,78)(H3,60,61,76)/b15-11+,29-13+/t30-,34+,39+,40-,41+,48+,49+,55+,56+/m1/s1
• InChIKey: XVXMYCJGROITJP-UMPCJERPSA-N
• XLogP: 5.35
• TPSA: 354.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1233.14
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[5-chloro-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]-2-fluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[5-chloro-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]-2-fluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate (CID 130267222) is (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[5-chloro-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]-2-fluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[5-chloro-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]-2-fluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[5-chloro-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]-2-fluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)Nc1cc(F)c(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCC(=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 (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[5-chloro-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]-2-fluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate?

The InChIKey is XVXMYCJGROITJP-UMPCJERPSA-N. The full InChI is InChI=1S/C56H72Cl2FN9O17/c1-28(2)48(65-42(69)16-9-10-17-46(73)85-68-43(70)18-19-44(68)71)51(75)62-34(14-12-20-61-52(60)76)50(74)63-36-24-32(57)35(25-33(36)59)64-53(77)83-41-26-45(72)67(6)37-22-31(23-38(80-7)47(37)58)21-29(3)13-11-15-40(81-8)56(79)27-39(82-54(78)66-56)30(4)49-55(41,5)84-49/h11,13,15,22-25,28,30,34,39-41,48-49,79H,9-10,12,14,16-21,26-27H2,1-8H3,(H,62,75)(H,63,74)(H,64,77)(H,65,69)(H,66,78)(H3,60,61,76)/b15-11+,29-13+/t30-,34+,39+,40-,41+,48+,49+,55+,56+/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[5-chloro-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]-2-fluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[5-chloro-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]-2-fluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate has a molecular weight of 1233.14 g/mol, XLogP of 5.35, 20 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[5-chloro-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]-2-fluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 130267222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).