(1R,2R)-1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-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-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C35H48N4O8 — CID 44591623

IUPAC(1R,2R)-1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-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-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)O
InChIInChI=1S/C35H48N4O8/c1-7-23-16-35(23,30(42)43)37-28(40)26-15-24-18-39(26)29(41)27(33(2,3)4)36-31(44)46-20-34(5,6)14-9-8-11-21-12-10-13-22-17-38(19-25(21)22)32(45)47-24/h7,10,12-13,23-24,26-27H,1,8-9,11,14-20H2,2-6H3,(H,36,44)(H,37,40)(H,42,43)/t23-,24+,26-,27+,35+/m0/s1
InChIKeyDKYBWDAVDPEBCJ-RAXKTTJNSA-N
MW652.79 g/mol
LogP4.15
Rot. Bonds4

About (1R,2R)-1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-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-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(1R,2R)-1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-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-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 44591623) has the molecular formula C35H48N4O8 and a molecular weight of 652.79 g/mol. Its IUPAC name is (1R,2R)-1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-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-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R)-1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-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-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
PubChem CID44591623
Molecular FormulaC35H48N4O8
Molecular Weight652.79 g/mol
Exact Mass652.35
IUPAC Name(1R,2R)-1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-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-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)O
InChIInChI=1S/C35H48N4O8/c1-7-23-16-35(23,30(42)43)37-28(40)26-15-24-18-39(26)29(41)27(33(2,3)4)36-31(44)46-20-34(5,6)14-9-8-11-21-12-10-13-22-17-38(19-25(21)22)32(45)47-24/h7,10,12-13,23-24,26-27H,1,8-9,11,14-20H2,2-6H3,(H,36,44)(H,37,40)(H,42,43)/t23-,24+,26-,27+,35+/m0/s1
InChIKeyDKYBWDAVDPEBCJ-RAXKTTJNSA-N
XLogP4.15
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.79
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R)-1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-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-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-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-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The IUPAC name of (1R,2R)-1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-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-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 44591623) is (1R,2R)-1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-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-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R,2R)-1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-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-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1R,2R)-1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-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-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)O.
What is the InChIKey of (1R,2R)-1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-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-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The InChIKey is DKYBWDAVDPEBCJ-RAXKTTJNSA-N. The full InChI is InChI=1S/C35H48N4O8/c1-7-23-16-35(23,30(42)43)37-28(40)26-15-24-18-39(26)29(41)27(33(2,3)4)36-31(44)46-20-34(5,6)14-9-8-11-21-12-10-13-22-17-38(19-25(21)22)32(45)47-24/h7,10,12-13,23-24,26-27H,1,8-9,11,14-20H2,2-6H3,(H,36,44)(H,37,40)(H,42,43)/t23-,24+,26-,27+,35+/m0/s1.
What are the key properties of (1R,2R)-1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-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-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
(1R,2R)-1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-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-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 652.79 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[[(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-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-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 44591623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).