(1R,21S,24S)-N-[1-(butan-2-ylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-21-tert-butyl-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

C36H51F2N5O8 — CID 44593736

IUPAC(1R,21S,24S)-N-[1-(butan-2-ylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-21-tert-butyl-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
SMILESCCC(C)NC(=O)C(=O)C(CC(F)F)NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2
InChIInChI=1S/C36H51F2N5O8/c1-6-21(2)39-32(46)29(44)26(17-28(37)38)40-31(45)27-16-24-19-43(27)33(47)30(36(3,4)5)41-34(48)50-15-10-8-7-9-12-22-13-11-14-23-18-42(20-25(22)23)35(49)51-24/h11,13-14,21,24,26-28,30H,6-10,12,15-20H2,1-5H3,(H,39,46)(H,40,45)(H,41,48)/t21?,24-,26?,27+,30-/m1/s1
InChIKeyMJPVZPVKOHUDPD-UZGYZITDSA-N
MW719.83 g/mol
LogP3.99
Rot. Bonds8

About (1R,21S,24S)-N-[1-(butan-2-ylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-21-tert-butyl-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)-N-[1-(butan-2-ylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-21-tert-butyl-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 44593736) has the molecular formula C36H51F2N5O8 and a molecular weight of 719.83 g/mol. Its IUPAC name is (1R,21S,24S)-N-[1-(butan-2-ylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-21-tert-butyl-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)-N-[1-(butan-2-ylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-21-tert-butyl-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 CID44593736
Molecular FormulaC36H51F2N5O8
Molecular Weight719.83 g/mol
Exact Mass719.37
IUPAC Name(1R,21S,24S)-N-[1-(butan-2-ylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-21-tert-butyl-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
SMILESCCC(C)NC(=O)C(=O)C(CC(F)F)NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2
InChIInChI=1S/C36H51F2N5O8/c1-6-21(2)39-32(46)29(44)26(17-28(37)38)40-31(45)27-16-24-19-43(27)33(47)30(36(3,4)5)41-34(48)50-15-10-8-7-9-12-22-13-11-14-23-18-42(20-25(22)23)35(49)51-24/h11,13-14,21,24,26-28,30H,6-10,12,15-20H2,1-5H3,(H,39,46)(H,40,45)(H,41,48)/t21?,24-,26?,27+,30-/m1/s1
InChIKeyMJPVZPVKOHUDPD-UZGYZITDSA-N
XLogP3.99
TPSA163.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.83
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,21S,24S)-N-[1-(butan-2-ylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-21-tert-butyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,21S,24S)-N-[1-(butan-2-ylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-21-tert-butyl-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)-N-[1-(butan-2-ylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-21-tert-butyl-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 44593736) is (1R,21S,24S)-N-[1-(butan-2-ylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-21-tert-butyl-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)-N-[1-(butan-2-ylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-21-tert-butyl-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)-N-[1-(butan-2-ylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-21-tert-butyl-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 CCC(C)NC(=O)C(=O)C(CC(F)F)NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2.
What is the InChIKey of (1R,21S,24S)-N-[1-(butan-2-ylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-21-tert-butyl-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 MJPVZPVKOHUDPD-UZGYZITDSA-N. The full InChI is InChI=1S/C36H51F2N5O8/c1-6-21(2)39-32(46)29(44)26(17-28(37)38)40-31(45)27-16-24-19-43(27)33(47)30(36(3,4)5)41-34(48)50-15-10-8-7-9-12-22-13-11-14-23-18-42(20-25(22)23)35(49)51-24/h11,13-14,21,24,26-28,30H,6-10,12,15-20H2,1-5H3,(H,39,46)(H,40,45)(H,41,48)/t21?,24-,26?,27+,30-/m1/s1.
What are the key properties of (1R,21S,24S)-N-[1-(butan-2-ylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-21-tert-butyl-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)-N-[1-(butan-2-ylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-21-tert-butyl-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 719.83 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,21S,24S)-N-[1-(butan-2-ylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-21-tert-butyl-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 44593736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).