(1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclobutylamino)-1,2-dioxohexan-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

C37H53N5O8 — CID 44592431

IUPAC(1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclobutylamino)-1,2-dioxohexan-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)NC1CCC1
InChIInChI=1S/C37H53N5O8/c1-5-12-28(30(43)33(45)38-25-16-11-17-25)39-32(44)29-19-26-21-42(29)34(46)31(37(2,3)4)40-35(47)49-18-9-7-6-8-13-23-14-10-15-24-20-41(22-27(23)24)36(48)50-26/h10,14-15,25-26,28-29,31H,5-9,11-13,16-22H2,1-4H3,(H,38,45)(H,39,44)(H,40,47)/t26-,28+,29+,31-/m1/s1
InChIKeyWWVWWVCIPDLRBL-BTURHGITSA-N
MW695.86 g/mol
LogP3.89
Rot. Bonds7

About (1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclobutylamino)-1,2-dioxohexan-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-(cyclobutylamino)-1,2-dioxohexan-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 44592431) has the molecular formula C37H53N5O8 and a molecular weight of 695.86 g/mol. Its IUPAC name is (1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclobutylamino)-1,2-dioxohexan-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-(cyclobutylamino)-1,2-dioxohexan-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 CID44592431
Molecular FormulaC37H53N5O8
Molecular Weight695.86 g/mol
Exact Mass695.39
IUPAC Name(1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclobutylamino)-1,2-dioxohexan-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)NC1CCC1
InChIInChI=1S/C37H53N5O8/c1-5-12-28(30(43)33(45)38-25-16-11-17-25)39-32(44)29-19-26-21-42(29)34(46)31(37(2,3)4)40-35(47)49-18-9-7-6-8-13-23-14-10-15-24-20-41(22-27(23)24)36(48)50-26/h10,14-15,25-26,28-29,31H,5-9,11-13,16-22H2,1-4H3,(H,38,45)(H,39,44)(H,40,47)/t26-,28+,29+,31-/m1/s1
InChIKeyWWVWWVCIPDLRBL-BTURHGITSA-N
XLogP3.89
TPSA163.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.86
LogP ≤ 53.89
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-(cyclobutylamino)-1,2-dioxohexan-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

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Frequently Asked Questions

What is the IUPAC name of (1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclobutylamino)-1,2-dioxohexan-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-(cyclobutylamino)-1,2-dioxohexan-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 44592431) is (1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclobutylamino)-1,2-dioxohexan-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-(cyclobutylamino)-1,2-dioxohexan-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-(cyclobutylamino)-1,2-dioxohexan-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)NC1CCC1.
What is the InChIKey of (1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclobutylamino)-1,2-dioxohexan-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 WWVWWVCIPDLRBL-BTURHGITSA-N. The full InChI is InChI=1S/C37H53N5O8/c1-5-12-28(30(43)33(45)38-25-16-11-17-25)39-32(44)29-19-26-21-42(29)34(46)31(37(2,3)4)40-35(47)49-18-9-7-6-8-13-23-14-10-15-24-20-41(22-27(23)24)36(48)50-26/h10,14-15,25-26,28-29,31H,5-9,11-13,16-22H2,1-4H3,(H,38,45)(H,39,44)(H,40,47)/t26-,28+,29+,31-/m1/s1.
What are the key properties of (1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclobutylamino)-1,2-dioxohexan-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-(cyclobutylamino)-1,2-dioxohexan-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 695.86 g/mol, XLogP of 3.89, 7 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-(cyclobutylamino)-1,2-dioxohexan-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 44592431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).