(1S,4R,8S,11S)-8-iodo-15,19-dimethyl-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone

C21H33IN4O6S — CID 89316160

About (1S,4R,8S,11S)-8-iodo-15,19-dimethyl-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone

(1S,4R,8S,11S)-8-iodo-15,19-dimethyl-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone (PubChem CID 89316160) has the molecular formula C21H33IN4O6S and a molecular weight of 596.49 g/mol. Its IUPAC name is (1S,4R,8S,11S)-8-iodo-15,19-dimethyl-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone.

Molecular Properties

• Compound Name: (1S,4R,8S,11S)-8-iodo-15,19-dimethyl-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone
• PubChem CID: 89316160
• Molecular Formula: C21H33IN4O6S
• Molecular Weight: 596.49 g/mol
• Exact Mass: 596.12
• IUPAC Name: (1S,4R,8S,11S)-8-iodo-15,19-dimethyl-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone
• SMILES: CC1SC[C@H]2NC(=O)[C@@H](C(C)C)NC(=O)C[C@H](I)OC(=O)[C@H](C(C)C)NC(=O)C1N(C)C2=O
• InChI: InChI=1S/C21H33IN4O6S/c1-9(2)15-18(28)23-12-8-33-11(5)17(26(6)20(12)30)19(29)25-16(10(3)4)21(31)32-13(22)7-14(27)24-15/h9-13,15-17H,7-8H2,1-6H3,(H,23,28)(H,24,27)(H,25,29)/t11?,12-,13-,15-,16+,17?/m1/s1
• InChIKey: GZSVLNSXWQPIPE-LZKYMCTKSA-N
• XLogP: 0.42
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.49
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8S,11S)-8-iodo-15,19-dimethyl-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone?

The IUPAC name of (1S,4R,8S,11S)-8-iodo-15,19-dimethyl-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone (CID 89316160) is (1S,4R,8S,11S)-8-iodo-15,19-dimethyl-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone.

What is the SMILES notation for (1S,4R,8S,11S)-8-iodo-15,19-dimethyl-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone?

The canonical SMILES for (1S,4R,8S,11S)-8-iodo-15,19-dimethyl-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone is CC1SC[C@H]2NC(=O)[C@@H](C(C)C)NC(=O)C[C@H](I)OC(=O)[C@H](C(C)C)NC(=O)C1N(C)C2=O.

What is the InChIKey of (1S,4R,8S,11S)-8-iodo-15,19-dimethyl-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone?

The InChIKey is GZSVLNSXWQPIPE-LZKYMCTKSA-N. The full InChI is InChI=1S/C21H33IN4O6S/c1-9(2)15-18(28)23-12-8-33-11(5)17(26(6)20(12)30)19(29)25-16(10(3)4)21(31)32-13(22)7-14(27)24-15/h9-13,15-17H,7-8H2,1-6H3,(H,23,28)(H,24,27)(H,25,29)/t11?,12-,13-,15-,16+,17?/m1/s1.

What are the key properties of (1S,4R,8S,11S)-8-iodo-15,19-dimethyl-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone?

(1S,4R,8S,11S)-8-iodo-15,19-dimethyl-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone has a molecular weight of 596.49 g/mol, XLogP of 0.42, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,8S,11S)-8-iodo-15,19-dimethyl-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone is sourced from PubChem (CID 89316160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).