(1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)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

C41H55N5O8 — CID 44592436

IUPAC(1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)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)NC(C)c1ccccc1
InChIInChI=1S/C41H55N5O8/c1-6-15-32(34(47)37(49)42-26(2)27-16-11-9-12-17-27)43-36(48)33-22-30-24-46(33)38(50)35(41(3,4)5)44-39(51)53-21-13-8-7-10-18-28-19-14-20-29-23-45(25-31(28)29)40(52)54-30/h9,11-12,14,16-17,19-20,26,30,32-33,35H,6-8,10,13,15,18,21-25H2,1-5H3,(H,42,49)(H,43,48)(H,44,51)/t26?,30-,32+,33+,35-/m1/s1
InChIKeyZMGDHMJZQZASQZ-XOQONDNESA-N
MW745.92 g/mol
LogP5.10
Rot. Bonds8

About (1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)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-(1-phenylethylamino)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 44592436) has the molecular formula C41H55N5O8 and a molecular weight of 745.92 g/mol. Its IUPAC name is (1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)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-(1-phenylethylamino)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 CID44592436
Molecular FormulaC41H55N5O8
Molecular Weight745.92 g/mol
Exact Mass745.41
IUPAC Name(1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)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)NC(C)c1ccccc1
InChIInChI=1S/C41H55N5O8/c1-6-15-32(34(47)37(49)42-26(2)27-16-11-9-12-17-27)43-36(48)33-22-30-24-46(33)38(50)35(41(3,4)5)44-39(51)53-21-13-8-7-10-18-28-19-14-20-29-23-45(25-31(28)29)40(52)54-30/h9,11-12,14,16-17,19-20,26,30,32-33,35H,6-8,10,13,15,18,21-25H2,1-5H3,(H,42,49)(H,43,48)(H,44,51)/t26?,30-,32+,33+,35-/m1/s1
InChIKeyZMGDHMJZQZASQZ-XOQONDNESA-N
XLogP5.10
TPSA163.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.92
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(1-phenylethylamino)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

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)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)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-(1-phenylethylamino)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 44592436) is (1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)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-(1-phenylethylamino)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-(1-phenylethylamino)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)NC(C)c1ccccc1.
What is the InChIKey of (1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)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 ZMGDHMJZQZASQZ-XOQONDNESA-N. The full InChI is InChI=1S/C41H55N5O8/c1-6-15-32(34(47)37(49)42-26(2)27-16-11-9-12-17-27)43-36(48)33-22-30-24-46(33)38(50)35(41(3,4)5)44-39(51)53-21-13-8-7-10-18-28-19-14-20-29-23-45(25-31(28)29)40(52)54-30/h9,11-12,14,16-17,19-20,26,30,32-33,35H,6-8,10,13,15,18,21-25H2,1-5H3,(H,42,49)(H,43,48)(H,44,51)/t26?,30-,32+,33+,35-/m1/s1.
What are the key properties of (1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)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-(1-phenylethylamino)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 745.92 g/mol, XLogP of 5.10, 8 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)-1,2-dioxo-1-(1-phenylethylamino)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 44592436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).