(10S,13S,16S)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-(1,3-thiazol-4-ylmethyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide

C28H31N5O6S — CID 166618614

About (10S,13S,16S)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-(1,3-thiazol-4-ylmethyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide

(10S,13S,16S)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-(1,3-thiazol-4-ylmethyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide (PubChem CID 166618614) has the molecular formula C28H31N5O6S and a molecular weight of 565.65 g/mol. Its IUPAC name is (10S,13S,16S)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-(1,3-thiazol-4-ylmethyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide.

Molecular Properties

• Compound Name: (10S,13S,16S)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-(1,3-thiazol-4-ylmethyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
• PubChem CID: 166618614
• Molecular Formula: C28H31N5O6S
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.20
• IUPAC Name: (10S,13S,16S)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-(1,3-thiazol-4-ylmethyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
• SMILES: CC(C)[C@@H]1NC(=O)c2cc(ccc2O)Oc2ccc(cc2)C[C@@H](C(=O)NCc2cscn2)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C28H31N5O6S/c1-15(2)24-28(38)31-16(3)25(35)32-22(27(37)29-12-18-13-40-14-30-18)10-17-4-6-19(7-5-17)39-20-8-9-23(34)21(11-20)26(36)33-24/h4-9,11,13-16,22,24,34H,10,12H2,1-3H3,(H,29,37)(H,31,38)(H,32,35)(H,33,36)/t16-,22-,24-/m0/s1
• InChIKey: NFISNSLBYXUQNV-DQLWACAZSA-N
• XLogP: 2.26
• TPSA: 158.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10S,13S,16S)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-(1,3-thiazol-4-ylmethyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide?

The IUPAC name of (10S,13S,16S)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-(1,3-thiazol-4-ylmethyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide (CID 166618614) is (10S,13S,16S)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-(1,3-thiazol-4-ylmethyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide.

What is the SMILES notation for (10S,13S,16S)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-(1,3-thiazol-4-ylmethyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide?

The canonical SMILES for (10S,13S,16S)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-(1,3-thiazol-4-ylmethyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide is CC(C)[C@@H]1NC(=O)c2cc(ccc2O)Oc2ccc(cc2)C[C@@H](C(=O)NCc2cscn2)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of (10S,13S,16S)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-(1,3-thiazol-4-ylmethyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide?

The InChIKey is NFISNSLBYXUQNV-DQLWACAZSA-N. The full InChI is InChI=1S/C28H31N5O6S/c1-15(2)24-28(38)31-16(3)25(35)32-22(27(37)29-12-18-13-40-14-30-18)10-17-4-6-19(7-5-17)39-20-8-9-23(34)21(11-20)26(36)33-24/h4-9,11,13-16,22,24,34H,10,12H2,1-3H3,(H,29,37)(H,31,38)(H,32,35)(H,33,36)/t16-,22-,24-/m0/s1.

What are the key properties of (10S,13S,16S)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-(1,3-thiazol-4-ylmethyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide?

(10S,13S,16S)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-(1,3-thiazol-4-ylmethyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide has a molecular weight of 565.65 g/mol, XLogP of 2.26, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13S,16S)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-(1,3-thiazol-4-ylmethyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide is sourced from PubChem (CID 166618614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).