(1R,21S,24S)-21-tert-butyl-N-[(3S)-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

About (1R,21S,24S)-21-tert-butyl-N-[(3S)-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-[(3S)-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 46182134) 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-[(3S)-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-[(3S)-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	46182134
Molecular Formula	C34H51BN4O8
Molecular Weight	654.61 g/mol
Exact Mass	654.38
IUPAC Name	(1R,21S,24S)-21-tert-butyl-N-[(3S)-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
SMILES	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
InChI	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
InChIKey	HSQPWJVMEXRMSJ-KCPYNUOSSA-N
XLogP	3.71
TPSA	146.74 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	2
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.61
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,21S,24S)-21-tert-butyl-N-[(3S)-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-[(3S)-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 46182134) is (1R,21S,24S)-21-tert-butyl-N-[(3S)-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-[(3S)-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-[(3S)-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-[(3S)-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-KCPYNUOSSA-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-[(3S)-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-[(3S)-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-[(3S)-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 46182134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).