(1R,21S,24S)-21-tert-butyl-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-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

C37H52N4O8 — CID 44592429

IUPAC(1R,21S,24S)-21-tert-butyl-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-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)CC1CC1
InChIInChI=1S/C37H52N4O8/c1-5-11-28(31(43)30(42)18-23-15-16-23)38-33(44)29-19-26-21-41(29)34(45)32(37(2,3)4)39-35(46)48-17-9-7-6-8-12-24-13-10-14-25-20-40(22-27(24)25)36(47)49-26/h10,13-14,23,26,28-29,32H,5-9,11-12,15-22H2,1-4H3,(H,38,44)(H,39,46)/t26-,28+,29+,32-/m1/s1
InChIKeyVODMJPREHQOPQE-OEXBRQEPSA-N
MW680.84 g/mol
LogP4.59
Rot. Bonds8

About (1R,21S,24S)-21-tert-butyl-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-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-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-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 44592429) has the molecular formula C37H52N4O8 and a molecular weight of 680.84 g/mol. Its IUPAC name is (1R,21S,24S)-21-tert-butyl-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-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-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-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 CID44592429
Molecular FormulaC37H52N4O8
Molecular Weight680.84 g/mol
Exact Mass680.38
IUPAC Name(1R,21S,24S)-21-tert-butyl-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-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)CC1CC1
InChIInChI=1S/C37H52N4O8/c1-5-11-28(31(43)30(42)18-23-15-16-23)38-33(44)29-19-26-21-41(29)34(45)32(37(2,3)4)39-35(46)48-17-9-7-6-8-12-24-13-10-14-25-20-40(22-27(24)25)36(47)49-26/h10,13-14,23,26,28-29,32H,5-9,11-12,15-22H2,1-4H3,(H,38,44)(H,39,46)/t26-,28+,29+,32-/m1/s1
InChIKeyVODMJPREHQOPQE-OEXBRQEPSA-N
XLogP4.59
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.84
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (1R,21S,24S)-21-tert-butyl-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-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-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-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-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-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 44592429) is (1R,21S,24S)-21-tert-butyl-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-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-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-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-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-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)CC1CC1.
What is the InChIKey of (1R,21S,24S)-21-tert-butyl-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-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 VODMJPREHQOPQE-OEXBRQEPSA-N. The full InChI is InChI=1S/C37H52N4O8/c1-5-11-28(31(43)30(42)18-23-15-16-23)38-33(44)29-19-26-21-41(29)34(45)32(37(2,3)4)39-35(46)48-17-9-7-6-8-12-24-13-10-14-25-20-40(22-27(24)25)36(47)49-26/h10,13-14,23,26,28-29,32H,5-9,11-12,15-22H2,1-4H3,(H,38,44)(H,39,46)/t26-,28+,29+,32-/m1/s1.
What are the key properties of (1R,21S,24S)-21-tert-butyl-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-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-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-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 680.84 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,21S,24S)-21-tert-butyl-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-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 44592429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).