(2S)-N-[[(1R,10R,12R,13R)-12-cyano-5,8,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-(phenylcarbamothioylamino)propanamide

C36H40N6O6S — CID 91166884

About (2S)-N-[[(1R,10R,12R,13R)-12-cyano-5,8,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-(phenylcarbamothioylamino)propanamide

(2S)-N-[[(1R,10R,12R,13R)-12-cyano-5,8,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-(phenylcarbamothioylamino)propanamide (PubChem CID 91166884) has the molecular formula C36H40N6O6S and a molecular weight of 684.82 g/mol. Its IUPAC name is (2S)-N-[[(1R,10R,12R,13R)-12-cyano-5,8,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-(phenylcarbamothioylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[[(1R,10R,12R,13R)-12-cyano-5,8,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-(phenylcarbamothioylamino)propanamide
• PubChem CID: 91166884
• Molecular Formula: C36H40N6O6S
• Molecular Weight: 684.82 g/mol
• Exact Mass: 684.27
• IUPAC Name: (2S)-N-[[(1R,10R,12R,13R)-12-cyano-5,8,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-(phenylcarbamothioylamino)propanamide
• SMILES: COc1c(C)cc2c(c1O)[C@@H]1C3=Cc4c(O)c(C)c(OC)c(O)c4[C@H](CNC(=O)[C@H](C)NC(=S)Nc4ccccc4)N3[C@@H](C#N)[C@@H](C2)N1C
• InChI: 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)16-38-35(46)19(3)39-36(49)40-21-10-8-7-9-11-21/h7-12,14,19,23,25-26,29,43-45H,13,16H2,1-6H3,(H,38,46)(H2,39,40,49)/t19-,23+,25-,26-,29-/m0/s1
• InChIKey: OAZKYTYMWHAIHB-ASZHDWGPSA-N
• XLogP: 4.13
• TPSA: 162.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.82
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(1R,10R,12R,13R)-12-cyano-5,8,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-(phenylcarbamothioylamino)propanamide?

The IUPAC name of (2S)-N-[[(1R,10R,12R,13R)-12-cyano-5,8,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-(phenylcarbamothioylamino)propanamide (CID 91166884) is (2S)-N-[[(1R,10R,12R,13R)-12-cyano-5,8,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-(phenylcarbamothioylamino)propanamide.

What is the SMILES notation for (2S)-N-[[(1R,10R,12R,13R)-12-cyano-5,8,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-(phenylcarbamothioylamino)propanamide?

The canonical SMILES for (2S)-N-[[(1R,10R,12R,13R)-12-cyano-5,8,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-(phenylcarbamothioylamino)propanamide is COc1c(C)cc2c(c1O)[C@@H]1C3=Cc4c(O)c(C)c(OC)c(O)c4[C@H](CNC(=O)[C@H](C)NC(=S)Nc4ccccc4)N3[C@@H](C#N)[C@@H](C2)N1C.

What is the InChIKey of (2S)-N-[[(1R,10R,12R,13R)-12-cyano-5,8,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-(phenylcarbamothioylamino)propanamide?

The InChIKey is OAZKYTYMWHAIHB-ASZHDWGPSA-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)16-38-35(46)19(3)39-36(49)40-21-10-8-7-9-11-21/h7-12,14,19,23,25-26,29,43-45H,13,16H2,1-6H3,(H,38,46)(H2,39,40,49)/t19-,23+,25-,26-,29-/m0/s1.

What are the key properties of (2S)-N-[[(1R,10R,12R,13R)-12-cyano-5,8,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-(phenylcarbamothioylamino)propanamide?

(2S)-N-[[(1R,10R,12R,13R)-12-cyano-5,8,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-(phenylcarbamothioylamino)propanamide has a molecular weight of 684.82 g/mol, XLogP of 4.13, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[(1R,10R,12R,13R)-12-cyano-5,8,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-10-yl]methyl]-2-(phenylcarbamothioylamino)propanamide is sourced from PubChem (CID 91166884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).