(1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopentylamino)-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

C38H55N5O8 — CID 44592432

IUPAC(1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopentylamino)-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)NC1CCCC1
InChIInChI=1S/C38H55N5O8/c1-5-13-29(31(44)34(46)39-26-17-9-10-18-26)40-33(45)30-20-27-22-43(30)35(47)32(38(2,3)4)41-36(48)50-19-11-7-6-8-14-24-15-12-16-25-21-42(23-28(24)25)37(49)51-27/h12,15-16,26-27,29-30,32H,5-11,13-14,17-23H2,1-4H3,(H,39,46)(H,40,45)(H,41,48)/t27-,29+,30+,32-/m1/s1
InChIKeyGPNOFFYVRZJZHN-BMMIARJGSA-N
MW709.88 g/mol
LogP4.28
Rot. Bonds7

About (1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopentylamino)-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-(cyclopentylamino)-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 44592432) has the molecular formula C38H55N5O8 and a molecular weight of 709.88 g/mol. Its IUPAC name is (1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopentylamino)-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-(cyclopentylamino)-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 CID44592432
Molecular FormulaC38H55N5O8
Molecular Weight709.88 g/mol
Exact Mass709.41
IUPAC Name(1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopentylamino)-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)NC1CCCC1
InChIInChI=1S/C38H55N5O8/c1-5-13-29(31(44)34(46)39-26-17-9-10-18-26)40-33(45)30-20-27-22-43(30)35(47)32(38(2,3)4)41-36(48)50-19-11-7-6-8-14-24-15-12-16-25-21-42(23-28(24)25)37(49)51-27/h12,15-16,26-27,29-30,32H,5-11,13-14,17-23H2,1-4H3,(H,39,46)(H,40,45)(H,41,48)/t27-,29+,30+,32-/m1/s1
InChIKeyGPNOFFYVRZJZHN-BMMIARJGSA-N
XLogP4.28
TPSA163.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.88
LogP ≤ 54.28
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-(cyclopentylamino)-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-(cyclopentylamino)-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-(cyclopentylamino)-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 44592432) is (1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopentylamino)-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-(cyclopentylamino)-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-(cyclopentylamino)-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)NC1CCCC1.
What is the InChIKey of (1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopentylamino)-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 GPNOFFYVRZJZHN-BMMIARJGSA-N. The full InChI is InChI=1S/C38H55N5O8/c1-5-13-29(31(44)34(46)39-26-17-9-10-18-26)40-33(45)30-20-27-22-43(30)35(47)32(38(2,3)4)41-36(48)50-19-11-7-6-8-14-24-15-12-16-25-21-42(23-28(24)25)37(49)51-27/h12,15-16,26-27,29-30,32H,5-11,13-14,17-23H2,1-4H3,(H,39,46)(H,40,45)(H,41,48)/t27-,29+,30+,32-/m1/s1.
What are the key properties of (1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopentylamino)-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-(cyclopentylamino)-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 709.88 g/mol, XLogP of 4.28, 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-(cyclopentylamino)-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 44592432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).