methyl N'-[[(3aR)-5-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]carbamothioyl]carbamimidate

C27H30N8O5S2 — CID 174010976

About methyl N'-[[(3aR)-5-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]carbamothioyl]carbamimidate

methyl N'-[[(3aR)-5-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]carbamothioyl]carbamimidate (PubChem CID 174010976) has the molecular formula C27H30N8O5S2 and a molecular weight of 610.72 g/mol. Its IUPAC name is methyl N'-[[(3aR)-5-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]carbamothioyl]carbamimidate.

Molecular Properties

• Compound Name: methyl N'-[[(3aR)-5-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]carbamothioyl]carbamimidate
• PubChem CID: 174010976
• Molecular Formula: C27H30N8O5S2
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.18
• IUPAC Name: methyl N'-[[(3aR)-5-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]carbamothioyl]carbamimidate
• SMILES: COC(N)=NC(=S)NC(=O)N1CC2CC(n3c([C@@H](C)O)nc4cnc5c(ccn5S(=O)(=O)c5ccccc5)c43)C[C@H]2C1
• InChI: InChI=1S/C27H30N8O5S2/c1-15(36)23-30-21-12-29-24-20(8-9-34(24)42(38,39)19-6-4-3-5-7-19)22(21)35(23)18-10-16-13-33(14-17(16)11-18)27(37)32-26(41)31-25(28)40-2/h3-9,12,15-18,36H,10-11,13-14H2,1-2H3,(H3,28,31,32,37,41)/t15-,16+,17?,18?/m1/s1
• InChIKey: ACDIFERNRKPUBS-VEZWFGLTSA-N
• XLogP: 2.51
• TPSA: 169.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N'-[[(3aR)-5-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]carbamothioyl]carbamimidate?

The IUPAC name of methyl N'-[[(3aR)-5-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]carbamothioyl]carbamimidate (CID 174010976) is methyl N'-[[(3aR)-5-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]carbamothioyl]carbamimidate.

What is the SMILES notation for methyl N'-[[(3aR)-5-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]carbamothioyl]carbamimidate?

The canonical SMILES for methyl N'-[[(3aR)-5-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]carbamothioyl]carbamimidate is COC(N)=NC(=S)NC(=O)N1CC2CC(n3c([C@@H](C)O)nc4cnc5c(ccn5S(=O)(=O)c5ccccc5)c43)C[C@H]2C1.

What is the InChIKey of methyl N'-[[(3aR)-5-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]carbamothioyl]carbamimidate?

The InChIKey is ACDIFERNRKPUBS-VEZWFGLTSA-N. The full InChI is InChI=1S/C27H30N8O5S2/c1-15(36)23-30-21-12-29-24-20(8-9-34(24)42(38,39)19-6-4-3-5-7-19)22(21)35(23)18-10-16-13-33(14-17(16)11-18)27(37)32-26(41)31-25(28)40-2/h3-9,12,15-18,36H,10-11,13-14H2,1-2H3,(H3,28,31,32,37,41)/t15-,16+,17?,18?/m1/s1.

What are the key properties of methyl N'-[[(3aR)-5-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]carbamothioyl]carbamimidate?

methyl N'-[[(3aR)-5-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]carbamothioyl]carbamimidate has a molecular weight of 610.72 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N'-[[(3aR)-5-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]carbamothioyl]carbamimidate is sourced from PubChem (CID 174010976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).