(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate

C64H85ClN6O18 — CID 158895948

About (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate

(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate (PubChem CID 158895948) has the molecular formula C64H85ClN6O18 and a molecular weight of 1261.86 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate
• PubChem CID: 158895948
• Molecular Formula: C64H85ClN6O18
• Molecular Weight: 1261.86 g/mol
• Exact Mass: 1260.56
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate
• SMILES: COc1cc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCC(=O)ON2C(=O)CCC2=O)C(C)C)ccc1C(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(C)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]2(O)CC(=O)O[C@@H](C2)[C@@H](C)[C@@H]2O[C@@]12C
• InChI: InChI=1S/C64H85ClN6O18/c1-35(2)44(31-42(72)17-12-13-20-55(77)89-71-52(74)23-24-53(71)75)59(79)68-45(18-15-25-67-62(66)82)47(73)29-40-21-22-43(48(30-40)84-10)60(80)69(8)39(6)61(81)87-51-32-54(76)70(9)46-28-41(27-37(4)57(46)65)26-36(3)16-14-19-50(85-11)64(83)33-49(86-56(78)34-64)38(5)58-63(51,7)88-58/h14,16,19,21-22,27-28,30,35,38-39,44-45,49-51,58,83H,12-13,15,17-18,20,23-26,29,31-34H2,1-11H3,(H,68,79)(H3,66,67,82)/b19-14+,36-16+/t38-,39+,44+,45+,49+,50-,51+,58+,63+,64-/m1/s1
• InChIKey: DWQCBPGLCWLHSF-WVXUSYSSSA-N
• XLogP: 5.83
• TPSA: 326.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.86
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	4
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate (CID 158895948) is (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate is COc1cc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCC(=O)ON2C(=O)CCC2=O)C(C)C)ccc1C(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(C)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]2(O)CC(=O)O[C@@H](C2)[C@@H](C)[C@@H]2O[C@@]12C.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate?

The InChIKey is DWQCBPGLCWLHSF-WVXUSYSSSA-N. The full InChI is InChI=1S/C64H85ClN6O18/c1-35(2)44(31-42(72)17-12-13-20-55(77)89-71-52(74)23-24-53(71)75)59(79)68-45(18-15-25-67-62(66)82)47(73)29-40-21-22-43(48(30-40)84-10)60(80)69(8)39(6)61(81)87-51-32-54(76)70(9)46-28-41(27-37(4)57(46)65)26-36(3)16-14-19-50(85-11)64(83)33-49(86-56(78)34-64)38(5)58-63(51,7)88-58/h14,16,19,21-22,27-28,30,35,38-39,44-45,49-51,58,83H,12-13,15,17-18,20,23-26,29,31-34H2,1-11H3,(H,68,79)(H3,66,67,82)/b19-14+,36-16+/t38-,39+,44+,45+,49+,50-,51+,58+,63+,64-/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate?

(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate has a molecular weight of 1261.86 g/mol, XLogP of 5.83, 24 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate is sourced from PubChem (CID 158895948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).