(1R,21S,24S)-N-[(3S)-1-(benzylamino)-1,2-dioxohexan-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

C40H53N5O8 — CID 44592435

IUPAC(1R,21S,24S)-N-[(3S)-1-(benzylamino)-1,2-dioxohexan-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@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)NCc1ccccc1
InChIInChI=1S/C40H53N5O8/c1-5-14-31(33(46)36(48)41-22-26-15-9-8-10-16-26)42-35(47)32-21-29-24-45(32)37(49)34(40(2,3)4)43-38(50)52-20-12-7-6-11-17-27-18-13-19-28-23-44(25-30(27)28)39(51)53-29/h8-10,13,15-16,18-19,29,31-32,34H,5-7,11-12,14,17,20-25H2,1-4H3,(H,41,48)(H,42,47)(H,43,50)/t29-,31+,32+,34-/m1/s1
InChIKeyTYPOKKLSGWHVAV-KXBYEHNVSA-N
MW731.89 g/mol
LogP4.54
Rot. Bonds8

About (1R,21S,24S)-N-[(3S)-1-(benzylamino)-1,2-dioxohexan-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-[(3S)-1-(benzylamino)-1,2-dioxohexan-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 44592435) has the molecular formula C40H53N5O8 and a molecular weight of 731.89 g/mol. Its IUPAC name is (1R,21S,24S)-N-[(3S)-1-(benzylamino)-1,2-dioxohexan-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-[(3S)-1-(benzylamino)-1,2-dioxohexan-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 CID44592435
Molecular FormulaC40H53N5O8
Molecular Weight731.89 g/mol
Exact Mass731.39
IUPAC Name(1R,21S,24S)-N-[(3S)-1-(benzylamino)-1,2-dioxohexan-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@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)NCc1ccccc1
InChIInChI=1S/C40H53N5O8/c1-5-14-31(33(46)36(48)41-22-26-15-9-8-10-16-26)42-35(47)32-21-29-24-45(32)37(49)34(40(2,3)4)43-38(50)52-20-12-7-6-11-17-27-18-13-19-28-23-44(25-30(27)28)39(51)53-29/h8-10,13,15-16,18-19,29,31-32,34H,5-7,11-12,14,17,20-25H2,1-4H3,(H,41,48)(H,42,47)(H,43,50)/t29-,31+,32+,34-/m1/s1
InChIKeyTYPOKKLSGWHVAV-KXBYEHNVSA-N
XLogP4.54
TPSA163.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.89
LogP ≤ 54.54
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-[(3S)-1-(benzylamino)-1,2-dioxohexan-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-[(3S)-1-(benzylamino)-1,2-dioxohexan-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-[(3S)-1-(benzylamino)-1,2-dioxohexan-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 44592435) is (1R,21S,24S)-N-[(3S)-1-(benzylamino)-1,2-dioxohexan-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-[(3S)-1-(benzylamino)-1,2-dioxohexan-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-[(3S)-1-(benzylamino)-1,2-dioxohexan-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@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)NCc1ccccc1.
What is the InChIKey of (1R,21S,24S)-N-[(3S)-1-(benzylamino)-1,2-dioxohexan-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 TYPOKKLSGWHVAV-KXBYEHNVSA-N. The full InChI is InChI=1S/C40H53N5O8/c1-5-14-31(33(46)36(48)41-22-26-15-9-8-10-16-26)42-35(47)32-21-29-24-45(32)37(49)34(40(2,3)4)43-38(50)52-20-12-7-6-11-17-27-18-13-19-28-23-44(25-30(27)28)39(51)53-29/h8-10,13,15-16,18-19,29,31-32,34H,5-7,11-12,14,17,20-25H2,1-4H3,(H,41,48)(H,42,47)(H,43,50)/t29-,31+,32+,34-/m1/s1.
What are the key properties of (1R,21S,24S)-N-[(3S)-1-(benzylamino)-1,2-dioxohexan-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-[(3S)-1-(benzylamino)-1,2-dioxohexan-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 731.89 g/mol, XLogP of 4.54, 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-[(3S)-1-(benzylamino)-1,2-dioxohexan-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 44592435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).