[(1S,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-ethylcyclopropyl]-ethoxyphosphinic acid

C36H55N4O9P — CID 89002837

IUPAC[(1S,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-ethylcyclopropyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)[C@@]1(NC(=O)[C@@H]2C[C@@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc2cccc4c2CN(C4)C(=O)O3)C[C@H]1CC
InChIInChI=1S/C36H55N4O9P/c1-8-25-18-36(25,50(45,46)48-9-2)38-30(41)28-17-26-20-40(28)31(42)29(34(3,4)5)37-32(43)47-22-35(6,7)16-11-10-13-23-14-12-15-24-19-39(21-27(23)24)33(44)49-26/h12,14-15,25-26,28-29H,8-11,13,16-22H2,1-7H3,(H,37,43)(H,38,41)(H,45,46)/t25-,26-,28+,29-,36+/m1/s1
InChIKeyPURKAQPOGYIVDS-GXLCQCGMSA-N
MW718.83 g/mol
LogP5.47
Rot. Bonds6

About [(1S,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-ethylcyclopropyl]-ethoxyphosphinic acid

[(1S,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-ethylcyclopropyl]-ethoxyphosphinic acid (PubChem CID 89002837) has the molecular formula C36H55N4O9P and a molecular weight of 718.83 g/mol. Its IUPAC name is [(1S,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-ethylcyclopropyl]-ethoxyphosphinic acid.

Molecular Properties

Compound Name[(1S,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-ethylcyclopropyl]-ethoxyphosphinic acid
PubChem CID89002837
Molecular FormulaC36H55N4O9P
Molecular Weight718.83 g/mol
Exact Mass718.37
IUPAC Name[(1S,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-ethylcyclopropyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)[C@@]1(NC(=O)[C@@H]2C[C@@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc2cccc4c2CN(C4)C(=O)O3)C[C@H]1CC
InChIInChI=1S/C36H55N4O9P/c1-8-25-18-36(25,50(45,46)48-9-2)38-30(41)28-17-26-20-40(28)31(42)29(34(3,4)5)37-32(43)47-22-35(6,7)16-11-10-13-23-14-12-15-24-19-39(21-27(23)24)33(44)49-26/h12,14-15,25-26,28-29H,8-11,13,16-22H2,1-7H3,(H,37,43)(H,38,41)(H,45,46)/t25-,26-,28+,29-,36+/m1/s1
InChIKeyPURKAQPOGYIVDS-GXLCQCGMSA-N
XLogP5.47
TPSA163.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.83
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,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-ethylcyclopropyl]-ethoxyphosphinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,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-ethylcyclopropyl]-ethoxyphosphinic acid?
The IUPAC name of [(1S,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-ethylcyclopropyl]-ethoxyphosphinic acid (CID 89002837) is [(1S,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-ethylcyclopropyl]-ethoxyphosphinic acid.
What is the SMILES notation for [(1S,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-ethylcyclopropyl]-ethoxyphosphinic acid?
The canonical SMILES for [(1S,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-ethylcyclopropyl]-ethoxyphosphinic acid is CCOP(=O)(O)[C@@]1(NC(=O)[C@@H]2C[C@@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc2cccc4c2CN(C4)C(=O)O3)C[C@H]1CC.
What is the InChIKey of [(1S,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-ethylcyclopropyl]-ethoxyphosphinic acid?
The InChIKey is PURKAQPOGYIVDS-GXLCQCGMSA-N. The full InChI is InChI=1S/C36H55N4O9P/c1-8-25-18-36(25,50(45,46)48-9-2)38-30(41)28-17-26-20-40(28)31(42)29(34(3,4)5)37-32(43)47-22-35(6,7)16-11-10-13-23-14-12-15-24-19-39(21-27(23)24)33(44)49-26/h12,14-15,25-26,28-29H,8-11,13,16-22H2,1-7H3,(H,37,43)(H,38,41)(H,45,46)/t25-,26-,28+,29-,36+/m1/s1.
What are the key properties of [(1S,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-ethylcyclopropyl]-ethoxyphosphinic acid?
[(1S,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-ethylcyclopropyl]-ethoxyphosphinic acid has a molecular weight of 718.83 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,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-ethylcyclopropyl]-ethoxyphosphinic acid is sourced from PubChem (CID 89002837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).