(3R,5S,8S)-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylic acid

C29H33N3O7 — CID 91447981

About (3R,5S,8S)-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylic acid

(3R,5S,8S)-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylic acid (PubChem CID 91447981) has the molecular formula C29H33N3O7 and a molecular weight of 535.60 g/mol. Its IUPAC name is (3R,5S,8S)-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5S,8S)-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylic acid
• PubChem CID: 91447981
• Molecular Formula: C29H33N3O7
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.23
• IUPAC Name: (3R,5S,8S)-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylic acid
• SMILES: CC(C)=CC(=O)CC[C@@H]1NC(=O)OCCCC=Cc2ccc3ccnc(c3c2)O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O
• InChI: InChI=1S/C29H33N3O7/c1-18(2)14-21(33)9-10-24-27(34)32-17-22(16-25(32)28(35)36)39-26-23-15-19(7-8-20(23)11-12-30-26)6-4-3-5-13-38-29(37)31-24/h4,6-8,11-12,14-15,22,24-25H,3,5,9-10,13,16-17H2,1-2H3,(H,31,37)(H,35,36)/t22-,24+,25+/m1/s1
• InChIKey: BTXWMXCLIDSKOE-VJTSUQJLSA-N
• XLogP: 3.88
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylic acid?

The IUPAC name of (3R,5S,8S)-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylic acid (CID 91447981) is (3R,5S,8S)-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylic acid.

What is the SMILES notation for (3R,5S,8S)-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylic acid?

The canonical SMILES for (3R,5S,8S)-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylic acid is CC(C)=CC(=O)CC[C@@H]1NC(=O)OCCCC=Cc2ccc3ccnc(c3c2)O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O.

What is the InChIKey of (3R,5S,8S)-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylic acid?

The InChIKey is BTXWMXCLIDSKOE-VJTSUQJLSA-N. The full InChI is InChI=1S/C29H33N3O7/c1-18(2)14-21(33)9-10-24-27(34)32-17-22(16-25(32)28(35)36)39-26-23-15-19(7-8-20(23)11-12-30-26)6-4-3-5-13-38-29(37)31-24/h4,6-8,11-12,14-15,22,24-25H,3,5,9-10,13,16-17H2,1-2H3,(H,31,37)(H,35,36)/t22-,24+,25+/m1/s1.

What are the key properties of (3R,5S,8S)-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylic acid?

(3R,5S,8S)-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylic acid has a molecular weight of 535.60 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S)-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylic acid is sourced from PubChem (CID 91447981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).