(1R,21S,24S)-21-cyclopentyl-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

C38H52N4O8 — CID 44592430

IUPAC(1R,21S,24S)-21-cyclopentyl-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](C1CCCC1)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)CC1CC1
InChIInChI=1S/C38H52N4O8/c1-2-10-30(34(44)32(43)19-24-16-17-24)39-35(45)31-20-28-22-42(31)36(46)33(26-12-6-7-13-26)40-37(47)49-18-8-4-3-5-11-25-14-9-15-27-21-41(23-29(25)27)38(48)50-28/h9,14-15,24,26,28,30-31,33H,2-8,10-13,16-23H2,1H3,(H,39,45)(H,40,47)/t28-,30+,31+,33+/m1/s1
InChIKeyRUQGMTDJBVPQNN-HZQVXLEISA-N
MW692.85 g/mol
LogP4.73
Rot. Bonds9

About (1R,21S,24S)-21-cyclopentyl-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-cyclopentyl-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 44592430) has the molecular formula C38H52N4O8 and a molecular weight of 692.85 g/mol. Its IUPAC name is (1R,21S,24S)-21-cyclopentyl-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-cyclopentyl-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 CID44592430
Molecular FormulaC38H52N4O8
Molecular Weight692.85 g/mol
Exact Mass692.38
IUPAC Name(1R,21S,24S)-21-cyclopentyl-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](C1CCCC1)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)CC1CC1
InChIInChI=1S/C38H52N4O8/c1-2-10-30(34(44)32(43)19-24-16-17-24)39-35(45)31-20-28-22-42(31)36(46)33(26-12-6-7-13-26)40-37(47)49-18-8-4-3-5-11-25-14-9-15-27-21-41(23-29(25)27)38(48)50-28/h9,14-15,24,26,28,30-31,33H,2-8,10-13,16-23H2,1H3,(H,39,45)(H,40,47)/t28-,30+,31+,33+/m1/s1
InChIKeyRUQGMTDJBVPQNN-HZQVXLEISA-N
XLogP4.73
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.85
LogP ≤ 54.73
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-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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 44592430) is (1R,21S,24S)-21-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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](C1CCCC1)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)CC1CC1.
What is the InChIKey of (1R,21S,24S)-21-cyclopentyl-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 RUQGMTDJBVPQNN-HZQVXLEISA-N. The full InChI is InChI=1S/C38H52N4O8/c1-2-10-30(34(44)32(43)19-24-16-17-24)39-35(45)31-20-28-22-42(31)36(46)33(26-12-6-7-13-26)40-37(47)49-18-8-4-3-5-11-25-14-9-15-27-21-41(23-29(25)27)38(48)50-28/h9,14-15,24,26,28,30-31,33H,2-8,10-13,16-23H2,1H3,(H,39,45)(H,40,47)/t28-,30+,31+,33+/m1/s1.
What are the key properties of (1R,21S,24S)-21-cyclopentyl-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-cyclopentyl-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 692.85 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,21S,24S)-21-cyclopentyl-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 44592430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).