(1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(pyridin-2-ylmethylamino)hexan-3-yl]-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

C39H52N6O8 — CID 44592437

IUPAC(1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(pyridin-2-ylmethylamino)hexan-3-yl]-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@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)NCc1ccccn1
InChIInChI=1S/C39H52N6O8/c1-5-13-30(32(46)35(48)41-21-27-17-9-10-18-40-27)42-34(47)31-20-28-23-45(31)36(49)33(39(2,3)4)43-37(50)52-19-11-7-6-8-14-25-15-12-16-26-22-44(24-29(25)26)38(51)53-28/h9-10,12,15-18,28,30-31,33H,5-8,11,13-14,19-24H2,1-4H3,(H,41,48)(H,42,47)(H,43,50)/t28-,30+,31+,33-/m1/s1
InChIKeyZAHHRHMZVYDTOI-OIXPYYNFSA-N
MW732.88 g/mol
LogP3.93
Rot. Bonds8

About (1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(pyridin-2-ylmethylamino)hexan-3-yl]-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)-1,2-dioxo-1-(pyridin-2-ylmethylamino)hexan-3-yl]-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 44592437) has the molecular formula C39H52N6O8 and a molecular weight of 732.88 g/mol. Its IUPAC name is (1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(pyridin-2-ylmethylamino)hexan-3-yl]-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)-1,2-dioxo-1-(pyridin-2-ylmethylamino)hexan-3-yl]-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 CID44592437
Molecular FormulaC39H52N6O8
Molecular Weight732.88 g/mol
Exact Mass732.38
IUPAC Name(1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(pyridin-2-ylmethylamino)hexan-3-yl]-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@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)NCc1ccccn1
InChIInChI=1S/C39H52N6O8/c1-5-13-30(32(46)35(48)41-21-27-17-9-10-18-40-27)42-34(47)31-20-28-23-45(31)36(49)33(39(2,3)4)43-37(50)52-19-11-7-6-8-14-25-15-12-16-26-22-44(24-29(25)26)38(51)53-28/h9-10,12,15-18,28,30-31,33H,5-8,11,13-14,19-24H2,1-4H3,(H,41,48)(H,42,47)(H,43,50)/t28-,30+,31+,33-/m1/s1
InChIKeyZAHHRHMZVYDTOI-OIXPYYNFSA-N
XLogP3.93
TPSA176.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.88
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(pyridin-2-ylmethylamino)hexan-3-yl]-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-[(3S)-1,2-dioxo-1-(pyridin-2-ylmethylamino)hexan-3-yl]-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)-1,2-dioxo-1-(pyridin-2-ylmethylamino)hexan-3-yl]-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 44592437) is (1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(pyridin-2-ylmethylamino)hexan-3-yl]-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)-1,2-dioxo-1-(pyridin-2-ylmethylamino)hexan-3-yl]-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)-1,2-dioxo-1-(pyridin-2-ylmethylamino)hexan-3-yl]-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@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)NCc1ccccn1.
What is the InChIKey of (1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(pyridin-2-ylmethylamino)hexan-3-yl]-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 ZAHHRHMZVYDTOI-OIXPYYNFSA-N. The full InChI is InChI=1S/C39H52N6O8/c1-5-13-30(32(46)35(48)41-21-27-17-9-10-18-40-27)42-34(47)31-20-28-23-45(31)36(49)33(39(2,3)4)43-37(50)52-19-11-7-6-8-14-25-15-12-16-26-22-44(24-29(25)26)38(51)53-28/h9-10,12,15-18,28,30-31,33H,5-8,11,13-14,19-24H2,1-4H3,(H,41,48)(H,42,47)(H,43,50)/t28-,30+,31+,33-/m1/s1.
What are the key properties of (1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(pyridin-2-ylmethylamino)hexan-3-yl]-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)-1,2-dioxo-1-(pyridin-2-ylmethylamino)hexan-3-yl]-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 732.88 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(pyridin-2-ylmethylamino)hexan-3-yl]-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 44592437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).