(1R,21S,24S)-21-tert-butyl-N-[(3R)-2-hydroxyoxaborepan-3-yl]-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-triene-24-carboxamide

C34H51BN4O8 — CID 46944862

IUPAC(1R,21S,24S)-21-tert-butyl-N-[(3R)-2-hydroxyoxaborepan-3-yl]-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-triene-24-carboxamide
SMILESCC1(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@H]3CCCCOB3O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1
InChIInChI=1S/C34H51BN4O8/c1-33(2,3)28-30(41)39-19-24(17-26(39)29(40)36-27-14-7-9-16-46-35(27)44)47-32(43)38-18-23-13-10-12-22(25(23)20-38)11-6-8-15-34(4,5)21-45-31(42)37-28/h10,12-13,24,26-28,44H,6-9,11,14-21H2,1-5H3,(H,36,40)(H,37,42)/t24-,26+,27+,28-/m1/s1
InChIKeyHSQPWJVMEXRMSJ-CPKBAGSISA-N
MW654.61 g/mol
LogP3.71
Rot. Bonds2

About (1R,21S,24S)-21-tert-butyl-N-[(3R)-2-hydroxyoxaborepan-3-yl]-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-triene-24-carboxamide

(1R,21S,24S)-21-tert-butyl-N-[(3R)-2-hydroxyoxaborepan-3-yl]-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-triene-24-carboxamide (PubChem CID 46944862) has the molecular formula C34H51BN4O8 and a molecular weight of 654.61 g/mol. Its IUPAC name is (1R,21S,24S)-21-tert-butyl-N-[(3R)-2-hydroxyoxaborepan-3-yl]-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-triene-24-carboxamide.

Molecular Properties

Compound Name(1R,21S,24S)-21-tert-butyl-N-[(3R)-2-hydroxyoxaborepan-3-yl]-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-triene-24-carboxamide
PubChem CID46944862
Molecular FormulaC34H51BN4O8
Molecular Weight654.61 g/mol
Exact Mass654.38
IUPAC Name(1R,21S,24S)-21-tert-butyl-N-[(3R)-2-hydroxyoxaborepan-3-yl]-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-triene-24-carboxamide
SMILESCC1(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@H]3CCCCOB3O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1
InChIInChI=1S/C34H51BN4O8/c1-33(2,3)28-30(41)39-19-24(17-26(39)29(40)36-27-14-7-9-16-46-35(27)44)47-32(43)38-18-23-13-10-12-22(25(23)20-38)11-6-8-15-34(4,5)21-45-31(42)37-28/h10,12-13,24,26-28,44H,6-9,11,14-21H2,1-5H3,(H,36,40)(H,37,42)/t24-,26+,27+,28-/m1/s1
InChIKeyHSQPWJVMEXRMSJ-CPKBAGSISA-N
XLogP3.71
TPSA146.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.61
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,21S,24S)-21-tert-butyl-N-[(3R)-2-hydroxyoxaborepan-3-yl]-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-triene-24-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,21S,24S)-21-tert-butyl-N-[(3R)-2-hydroxyoxaborepan-3-yl]-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-triene-24-carboxamide?
The IUPAC name of (1R,21S,24S)-21-tert-butyl-N-[(3R)-2-hydroxyoxaborepan-3-yl]-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-triene-24-carboxamide (CID 46944862) is (1R,21S,24S)-21-tert-butyl-N-[(3R)-2-hydroxyoxaborepan-3-yl]-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-triene-24-carboxamide.
What is the SMILES notation for (1R,21S,24S)-21-tert-butyl-N-[(3R)-2-hydroxyoxaborepan-3-yl]-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-triene-24-carboxamide?
The canonical SMILES for (1R,21S,24S)-21-tert-butyl-N-[(3R)-2-hydroxyoxaborepan-3-yl]-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-triene-24-carboxamide is CC1(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@H]3CCCCOB3O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1.
What is the InChIKey of (1R,21S,24S)-21-tert-butyl-N-[(3R)-2-hydroxyoxaborepan-3-yl]-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-triene-24-carboxamide?
The InChIKey is HSQPWJVMEXRMSJ-CPKBAGSISA-N. The full InChI is InChI=1S/C34H51BN4O8/c1-33(2,3)28-30(41)39-19-24(17-26(39)29(40)36-27-14-7-9-16-46-35(27)44)47-32(43)38-18-23-13-10-12-22(25(23)20-38)11-6-8-15-34(4,5)21-45-31(42)37-28/h10,12-13,24,26-28,44H,6-9,11,14-21H2,1-5H3,(H,36,40)(H,37,42)/t24-,26+,27+,28-/m1/s1.
What are the key properties of (1R,21S,24S)-21-tert-butyl-N-[(3R)-2-hydroxyoxaborepan-3-yl]-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-triene-24-carboxamide?
(1R,21S,24S)-21-tert-butyl-N-[(3R)-2-hydroxyoxaborepan-3-yl]-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-triene-24-carboxamide has a molecular weight of 654.61 g/mol, XLogP of 3.71, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,21S,24S)-21-tert-butyl-N-[(3R)-2-hydroxyoxaborepan-3-yl]-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-triene-24-carboxamide is sourced from PubChem (CID 46944862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).