(2S)-2-(benzhydrylideneamino)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(5-iodo-2-phenylmethoxyphenyl)propan-1-one

C39H39IN2O4S — CID 11239653

About (2S)-2-(benzhydrylideneamino)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(5-iodo-2-phenylmethoxyphenyl)propan-1-one

(2S)-2-(benzhydrylideneamino)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(5-iodo-2-phenylmethoxyphenyl)propan-1-one (PubChem CID 11239653) has the molecular formula C39H39IN2O4S and a molecular weight of 758.72 g/mol. Its IUPAC name is (2S)-2-(benzhydrylideneamino)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(5-iodo-2-phenylmethoxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-(benzhydrylideneamino)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(5-iodo-2-phenylmethoxyphenyl)propan-1-one
• PubChem CID: 11239653
• Molecular Formula: C39H39IN2O4S
• Molecular Weight: 758.72 g/mol
• Exact Mass: 758.17
• IUPAC Name: (2S)-2-(benzhydrylideneamino)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(5-iodo-2-phenylmethoxyphenyl)propan-1-one
• SMILES: CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@H](Cc1cc(I)ccc1OCc1ccccc1)N=C(c1ccccc1)c1ccccc1)[C@@H]3C2
• InChI: InChI=1S/C39H39IN2O4S/c1-38(2)31-20-21-39(38)26-47(44,45)42(35(39)24-31)37(43)33(41-36(28-14-8-4-9-15-28)29-16-10-5-11-17-29)23-30-22-32(40)18-19-34(30)46-25-27-12-6-3-7-13-27/h3-19,22,31,33,35H,20-21,23-26H2,1-2H3/t31-,33+,35-,39-/m1/s1
• InChIKey: DLUCINLZLBCQAQ-OLZCUWAESA-N
• XLogP: 7.69
• TPSA: 76.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.72
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzhydrylideneamino)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(5-iodo-2-phenylmethoxyphenyl)propan-1-one?

The IUPAC name of (2S)-2-(benzhydrylideneamino)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(5-iodo-2-phenylmethoxyphenyl)propan-1-one (CID 11239653) is (2S)-2-(benzhydrylideneamino)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(5-iodo-2-phenylmethoxyphenyl)propan-1-one.

What is the SMILES notation for (2S)-2-(benzhydrylideneamino)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(5-iodo-2-phenylmethoxyphenyl)propan-1-one?

The canonical SMILES for (2S)-2-(benzhydrylideneamino)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(5-iodo-2-phenylmethoxyphenyl)propan-1-one is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@H](Cc1cc(I)ccc1OCc1ccccc1)N=C(c1ccccc1)c1ccccc1)[C@@H]3C2.

What is the InChIKey of (2S)-2-(benzhydrylideneamino)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(5-iodo-2-phenylmethoxyphenyl)propan-1-one?

The InChIKey is DLUCINLZLBCQAQ-OLZCUWAESA-N. The full InChI is InChI=1S/C39H39IN2O4S/c1-38(2)31-20-21-39(38)26-47(44,45)42(35(39)24-31)37(43)33(41-36(28-14-8-4-9-15-28)29-16-10-5-11-17-29)23-30-22-32(40)18-19-34(30)46-25-27-12-6-3-7-13-27/h3-19,22,31,33,35H,20-21,23-26H2,1-2H3/t31-,33+,35-,39-/m1/s1.

What are the key properties of (2S)-2-(benzhydrylideneamino)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(5-iodo-2-phenylmethoxyphenyl)propan-1-one?

(2S)-2-(benzhydrylideneamino)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(5-iodo-2-phenylmethoxyphenyl)propan-1-one has a molecular weight of 758.72 g/mol, XLogP of 7.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(benzhydrylideneamino)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(5-iodo-2-phenylmethoxyphenyl)propan-1-one is sourced from PubChem (CID 11239653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).