(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9,13-tetraene-24-carboxylic acid

C29H39N3O7 — CID 134945595

IUPAC(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9,13-tetraene-24-carboxylic acid
SMILESCC1(C)CC=CCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1
InChIInChI=1S/C29H39N3O7/c1-28(2,3)23-24(33)32-15-20(13-22(32)25(34)35)39-27(37)31-14-19-11-8-10-18(21(19)16-31)9-6-7-12-29(4,5)17-38-26(36)30-23/h6-8,10-11,20,22-23H,9,12-17H2,1-5H3,(H,30,36)(H,34,35)/t20-,22+,23-/m1/s1
InChIKeyALEKATRSQILADP-AKIFATBCSA-N
MW541.65 g/mol
LogP3.86
Rot. Bonds1

About (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9,13-tetraene-24-carboxylic acid

(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9,13-tetraene-24-carboxylic acid (PubChem CID 134945595) has the molecular formula C29H39N3O7 and a molecular weight of 541.65 g/mol. Its IUPAC name is (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9,13-tetraene-24-carboxylic acid.

Molecular Properties

Compound Name(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9,13-tetraene-24-carboxylic acid
PubChem CID134945595
Molecular FormulaC29H39N3O7
Molecular Weight541.65 g/mol
Exact Mass541.28
IUPAC Name(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9,13-tetraene-24-carboxylic acid
SMILESCC1(C)CC=CCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1
InChIInChI=1S/C29H39N3O7/c1-28(2,3)23-24(33)32-15-20(13-22(32)25(34)35)39-27(37)31-14-19-11-8-10-18(21(19)16-31)9-6-7-12-29(4,5)17-38-26(36)30-23/h6-8,10-11,20,22-23H,9,12-17H2,1-5H3,(H,30,36)(H,34,35)/t20-,22+,23-/m1/s1
InChIKeyALEKATRSQILADP-AKIFATBCSA-N
XLogP3.86
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9,13-tetraene-24-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9,13-tetraene-24-carboxylic acid?
The IUPAC name of (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9,13-tetraene-24-carboxylic acid (CID 134945595) is (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9,13-tetraene-24-carboxylic acid.
What is the SMILES notation for (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9,13-tetraene-24-carboxylic acid?
The canonical SMILES for (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9,13-tetraene-24-carboxylic acid is CC1(C)CC=CCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1.
What is the InChIKey of (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9,13-tetraene-24-carboxylic acid?
The InChIKey is ALEKATRSQILADP-AKIFATBCSA-N. The full InChI is InChI=1S/C29H39N3O7/c1-28(2,3)23-24(33)32-15-20(13-22(32)25(34)35)39-27(37)31-14-19-11-8-10-18(21(19)16-31)9-6-7-12-29(4,5)17-38-26(36)30-23/h6-8,10-11,20,22-23H,9,12-17H2,1-5H3,(H,30,36)(H,34,35)/t20-,22+,23-/m1/s1.
What are the key properties of (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9,13-tetraene-24-carboxylic acid?
(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9,13-tetraene-24-carboxylic acid has a molecular weight of 541.65 g/mol, XLogP of 3.86, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9,13-tetraene-24-carboxylic acid is sourced from PubChem (CID 134945595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).