1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione;bis([(1S,2R,3S,5R,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-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate);deuteriomethane

C110H151Cl2N9O29S2 — CID 159417303

About 1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione;bis([(1S,2R,3S,5R,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-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate);deuteriomethane

1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione;bis([(1S,2R,3S,5R,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-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate);deuteriomethane (PubChem CID 159417303) has the molecular formula C110H151Cl2N9O29S2 and a molecular weight of 2199.50 g/mol. Its IUPAC name is 1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione;bis([(1S,2R,3S,5R,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-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate);deuteriomethane.

Molecular Properties

• Compound Name: 1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione;bis([(1S,2R,3S,5R,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-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate);deuteriomethane
• PubChem CID: 159417303
• Molecular Formula: C110H151Cl2N9O29S2
• Molecular Weight: 2199.50 g/mol
• Exact Mass: 2196.95
• IUPAC Name: 1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione;bis([(1S,2R,3S,5R,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-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate);deuteriomethane
• SMILES: CC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CC3CCC(C(C)=O)CC3)C1=O)[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.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CC3CCC(C(C)=O)CC3)C1=O)[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.[2H]C
• InChI: InChI=1S/2C48H65ClN4O13S.C13H17NO3.CH4/c2*1-26-11-10-12-37(63-9)48(61)24-35(64-46(60)50-48)27(2)43-47(5,66-43)38(23-40(56)52(7)33-20-31(19-26)21-34(62-8)42(33)49)65-45(59)28(3)51(6)39(55)17-18-67-36-22-41(57)53(44(36)58)25-30-13-15-32(16-14-30)29(4)54;1-9(15)11-4-2-10(3-5-11)8-14-12(16)6-7-13(14)17;/h2*10-12,20-21,27-28,30,32,35-38,43,61H,13-19,22-25H2,1-9H3,(H,50,60);6-7,10-11H,2-5,8H2,1H3;1H4/b2*12-10+,26-11+;;/t2*27-,28+,30?,32?,35+,36?,37-,38+,43+,47-,48+;;/m11../s1/i;;;1D
• InChIKey: LPHXFEJLKPOYIX-DGKHHQHDSA-N
• XLogP: 12.26
• TPSA: 476.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2199.50
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione;bis([(1S,2R,3S,5R,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-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate);deuteriomethane?

The IUPAC name of 1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione;bis([(1S,2R,3S,5R,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-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate);deuteriomethane (CID 159417303) is 1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione;bis([(1S,2R,3S,5R,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-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate);deuteriomethane.

What is the SMILES notation for 1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione;bis([(1S,2R,3S,5R,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-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate);deuteriomethane?

The canonical SMILES for 1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione;bis([(1S,2R,3S,5R,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-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate);deuteriomethane is CC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CC3CCC(C(C)=O)CC3)C1=O)[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.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CC3CCC(C(C)=O)CC3)C1=O)[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.[2H]C.

What is the InChIKey of 1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione;bis([(1S,2R,3S,5R,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-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate);deuteriomethane?

The InChIKey is LPHXFEJLKPOYIX-DGKHHQHDSA-N. The full InChI is InChI=1S/2C48H65ClN4O13S.C13H17NO3.CH4/c2*1-26-11-10-12-37(63-9)48(61)24-35(64-46(60)50-48)27(2)43-47(5,66-43)38(23-40(56)52(7)33-20-31(19-26)21-34(62-8)42(33)49)65-45(59)28(3)51(6)39(55)17-18-67-36-22-41(57)53(44(36)58)25-30-13-15-32(16-14-30)29(4)54;1-9(15)11-4-2-10(3-5-11)8-14-12(16)6-7-13(14)17;/h2*10-12,20-21,27-28,30,32,35-38,43,61H,13-19,22-25H2,1-9H3,(H,50,60);6-7,10-11H,2-5,8H2,1H3;1H4/b2*12-10+,26-11+;;/t2*27-,28+,30?,32?,35+,36?,37-,38+,43+,47-,48+;;/m11../s1/i;;;1D.

What are the key properties of 1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione;bis([(1S,2R,3S,5R,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-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate);deuteriomethane?

1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione;bis([(1S,2R,3S,5R,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-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate);deuteriomethane has a molecular weight of 2199.50 g/mol, XLogP of 12.26, 27 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione;bis([(1S,2R,3S,5R,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-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate);deuteriomethane is sourced from PubChem (CID 159417303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).