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

C36H51N5O8 — CID 44592434

About (1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)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-(prop-2-enylamino)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 44592434) has the molecular formula C36H51N5O8 and a molecular weight of 681.83 g/mol. Its IUPAC name is (1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)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-(prop-2-enylamino)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: 44592434
• Molecular Formula: C36H51N5O8
• Molecular Weight: 681.83 g/mol
• Exact Mass: 681.37
• IUPAC Name: (1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)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
• SMILES: C=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2
• InChI: InChI=1S/C36H51N5O8/c1-6-13-27(29(42)32(44)37-17-7-2)38-31(43)28-19-25-21-41(28)33(45)30(36(3,4)5)39-34(46)48-18-11-9-8-10-14-23-15-12-16-24-20-40(22-26(23)24)35(47)49-25/h7,12,15-16,25,27-28,30H,2,6,8-11,13-14,17-22H2,1,3-5H3,(H,37,44)(H,38,43)(H,39,46)/t25-,27+,28+,30-/m1/s1
• InChIKey: UFTZAEBGZIXBNA-VCWKKECASA-N
• XLogP: 3.52
• TPSA: 163.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.83
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)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-(prop-2-enylamino)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 44592434) is (1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)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-(prop-2-enylamino)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-(prop-2-enylamino)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 C=CCNC(=O)C(=O)[C@H](CCC)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)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)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 UFTZAEBGZIXBNA-VCWKKECASA-N. The full InChI is InChI=1S/C36H51N5O8/c1-6-13-27(29(42)32(44)37-17-7-2)38-31(43)28-19-25-21-41(28)33(45)30(36(3,4)5)39-34(46)48-18-11-9-8-10-14-23-15-12-16-24-20-40(22-26(23)24)35(47)49-25/h7,12,15-16,25,27-28,30H,2,6,8-11,13-14,17-22H2,1,3-5H3,(H,37,44)(H,38,43)(H,39,46)/t25-,27+,28+,30-/m1/s1.

What are the key properties of (1R,21S,24S)-21-tert-butyl-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)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-(prop-2-enylamino)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 681.83 g/mol, XLogP of 3.52, 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-(prop-2-enylamino)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 44592434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).