(6S)-21-methoxy-6,8-dimethyl-13-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione

C29H41N5O5S — CID 131952061

About (6S)-21-methoxy-6,8-dimethyl-13-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione

(6S)-21-methoxy-6,8-dimethyl-13-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione (PubChem CID 131952061) has the molecular formula C29H41N5O5S and a molecular weight of 571.74 g/mol. Its IUPAC name is (6S)-21-methoxy-6,8-dimethyl-13-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione.

Molecular Properties

• Compound Name: (6S)-21-methoxy-6,8-dimethyl-13-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
• PubChem CID: 131952061
• Molecular Formula: C29H41N5O5S
• Molecular Weight: 571.74 g/mol
• Exact Mass: 571.28
• IUPAC Name: (6S)-21-methoxy-6,8-dimethyl-13-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
• SMILES: COc1cc2ccc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(Cc1nc3c(s1)CCCC3)CCCNC2=O
• InChI: InChI=1S/C29H41N5O5S/c1-20-29(37)33(2)14-6-7-15-34(18-27-32-22-9-4-5-10-25(22)40-27)16-8-13-30-28(36)21-11-12-23(24(17-21)38-3)39-19-26(35)31-20/h11-12,17,20H,4-10,13-16,18-19H2,1-3H3,(H,30,36)(H,31,35)/t20-/m0/s1
• InChIKey: ZBWBSWSBZSTDHY-FQEVSTJZSA-N
• XLogP: 2.79
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.74
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
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 (6S)-21-methoxy-6,8-dimethyl-13-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione?

The IUPAC name of (6S)-21-methoxy-6,8-dimethyl-13-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione (CID 131952061) is (6S)-21-methoxy-6,8-dimethyl-13-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione.

What is the SMILES notation for (6S)-21-methoxy-6,8-dimethyl-13-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione?

The canonical SMILES for (6S)-21-methoxy-6,8-dimethyl-13-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione is COc1cc2ccc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(Cc1nc3c(s1)CCCC3)CCCNC2=O.

What is the InChIKey of (6S)-21-methoxy-6,8-dimethyl-13-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione?

The InChIKey is ZBWBSWSBZSTDHY-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H41N5O5S/c1-20-29(37)33(2)14-6-7-15-34(18-27-32-22-9-4-5-10-25(22)40-27)16-8-13-30-28(36)21-11-12-23(24(17-21)38-3)39-19-26(35)31-20/h11-12,17,20H,4-10,13-16,18-19H2,1-3H3,(H,30,36)(H,31,35)/t20-/m0/s1.

What are the key properties of (6S)-21-methoxy-6,8-dimethyl-13-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione?

(6S)-21-methoxy-6,8-dimethyl-13-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione has a molecular weight of 571.74 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-21-methoxy-6,8-dimethyl-13-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione is sourced from PubChem (CID 131952061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).