N-[[(1R,10R,12R,13R)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-3-imino-2-methyl-3-(phenylsulfinimidoyl)propanamide

C36H40N6O6S — CID 173467308

IUPACN-[[(1R,10R,12R,13R)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-3-imino-2-methyl-3-(phenylsulfinimidoyl)propanamide
SMILES[H]/N=C(C(C)C(=O)NC[C@H]1C2=C(CC3[C@H]4c5c(cc(C)c(OC)c5O)C[C@H]([C@H](C#N)N31)N4C)C(=O)C(C)=C(OC)C2=O)\S(=N\[H])c1ccccc1
InChIInChI=1S/C36H40N6O6S/c1-17-12-20-13-23-25(15-37)42-24(29(41(23)4)27(20)31(44)33(17)47-5)14-22-28(32(45)34(48-6)18(2)30(22)43)26(42)16-40-36(46)19(3)35(38)49(39)21-10-8-7-9-11-21/h7-12,19,23-26,29,38-39,44H,13-14,16H2,1-6H3,(H,40,46)/b38-35-/t19?,23-,24?,25+,26+,29+,49?/m1/s1
InChIKeyVFKBACCCJLXZLR-RKEPOGPNSA-N
MW684.82 g/mol
LogP3.49
Rot. Bonds7

About N-[[(1R,10R,12R,13R)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-3-imino-2-methyl-3-(phenylsulfinimidoyl)propanamide

N-[[(1R,10R,12R,13R)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-3-imino-2-methyl-3-(phenylsulfinimidoyl)propanamide (PubChem CID 173467308) has the molecular formula C36H40N6O6S and a molecular weight of 684.82 g/mol. Its IUPAC name is N-[[(1R,10R,12R,13R)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-3-imino-2-methyl-3-(phenylsulfinimidoyl)propanamide.

Molecular Properties

Compound NameN-[[(1R,10R,12R,13R)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-3-imino-2-methyl-3-(phenylsulfinimidoyl)propanamide
PubChem CID173467308
Molecular FormulaC36H40N6O6S
Molecular Weight684.82 g/mol
Exact Mass684.27
IUPAC NameN-[[(1R,10R,12R,13R)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-3-imino-2-methyl-3-(phenylsulfinimidoyl)propanamide
SMILES[H]/N=C(C(C)C(=O)NC[C@H]1C2=C(CC3[C@H]4c5c(cc(C)c(OC)c5O)C[C@H]([C@H](C#N)N31)N4C)C(=O)C(C)=C(OC)C2=O)\S(=N\[H])c1ccccc1
InChIInChI=1S/C36H40N6O6S/c1-17-12-20-13-23-25(15-37)42-24(29(41(23)4)27(20)31(44)33(17)47-5)14-22-28(32(45)34(48-6)18(2)30(22)43)26(42)16-40-36(46)19(3)35(38)49(39)21-10-8-7-9-11-21/h7-12,19,23-26,29,38-39,44H,13-14,16H2,1-6H3,(H,40,46)/b38-35-/t19?,23-,24?,25+,26+,29+,49?/m1/s1
InChIKeyVFKBACCCJLXZLR-RKEPOGPNSA-N
XLogP3.49
TPSA179.90 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.82
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[[(1R,10R,12R,13R)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-3-imino-2-methyl-3-(phenylsulfinimidoyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,10R,12R,13R)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-3-imino-2-methyl-3-(phenylsulfinimidoyl)propanamide?
The IUPAC name of N-[[(1R,10R,12R,13R)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-3-imino-2-methyl-3-(phenylsulfinimidoyl)propanamide (CID 173467308) is N-[[(1R,10R,12R,13R)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-3-imino-2-methyl-3-(phenylsulfinimidoyl)propanamide.
What is the SMILES notation for N-[[(1R,10R,12R,13R)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-3-imino-2-methyl-3-(phenylsulfinimidoyl)propanamide?
The canonical SMILES for N-[[(1R,10R,12R,13R)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-3-imino-2-methyl-3-(phenylsulfinimidoyl)propanamide is [H]/N=C(C(C)C(=O)NC[C@H]1C2=C(CC3[C@H]4c5c(cc(C)c(OC)c5O)C[C@H]([C@H](C#N)N31)N4C)C(=O)C(C)=C(OC)C2=O)\S(=N\[H])c1ccccc1.
What is the InChIKey of N-[[(1R,10R,12R,13R)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-3-imino-2-methyl-3-(phenylsulfinimidoyl)propanamide?
The InChIKey is VFKBACCCJLXZLR-RKEPOGPNSA-N. The full InChI is InChI=1S/C36H40N6O6S/c1-17-12-20-13-23-25(15-37)42-24(29(41(23)4)27(20)31(44)33(17)47-5)14-22-28(32(45)34(48-6)18(2)30(22)43)26(42)16-40-36(46)19(3)35(38)49(39)21-10-8-7-9-11-21/h7-12,19,23-26,29,38-39,44H,13-14,16H2,1-6H3,(H,40,46)/b38-35-/t19?,23-,24?,25+,26+,29+,49?/m1/s1.
What are the key properties of N-[[(1R,10R,12R,13R)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-3-imino-2-methyl-3-(phenylsulfinimidoyl)propanamide?
N-[[(1R,10R,12R,13R)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-3-imino-2-methyl-3-(phenylsulfinimidoyl)propanamide has a molecular weight of 684.82 g/mol, XLogP of 3.49, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,10R,12R,13R)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-3-imino-2-methyl-3-(phenylsulfinimidoyl)propanamide is sourced from PubChem (CID 173467308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).