(1R,22S,25S)-22-tert-butyl-N-[(1R,4R)-1-(3-cyclopropylsulfonylpropanoyl)-4-ethylcyclobut-2-en-1-yl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide

C40H58N4O8S — CID 163716556

IUPAC(1R,22S,25S)-22-tert-butyl-N-[(1R,4R)-1-(3-cyclopropylsulfonylpropanoyl)-4-ethylcyclobut-2-en-1-yl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide
SMILESCC[C@@H]1C=C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCc1ccccc1CCC(=O)N2)C(=O)CCS(=O)(=O)C1CC1
InChIInChI=1S/C40H58N4O8S/c1-5-29-20-22-40(29,33(45)21-24-53(50,51)31-17-18-31)43-36(47)32-25-30-26-44(32)37(48)35(39(2,3)4)42-38(49)52-23-12-8-6-7-9-13-27-14-10-11-15-28(27)16-19-34(46)41-30/h10-11,14-15,20,22,29-32,35H,5-9,12-13,16-19,21,23-26H2,1-4H3,(H,41,46)(H,42,49)(H,43,47)/t29-,30-,32+,35-,40-/m1/s1
InChIKeyKNWLVSKATUKXBY-LFPGYVTGSA-N
MW754.99 g/mol
LogP4.34
Rot. Bonds8

About (1R,22S,25S)-22-tert-butyl-N-[(1R,4R)-1-(3-cyclopropylsulfonylpropanoyl)-4-ethylcyclobut-2-en-1-yl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide

(1R,22S,25S)-22-tert-butyl-N-[(1R,4R)-1-(3-cyclopropylsulfonylpropanoyl)-4-ethylcyclobut-2-en-1-yl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide (PubChem CID 163716556) has the molecular formula C40H58N4O8S and a molecular weight of 754.99 g/mol. Its IUPAC name is (1R,22S,25S)-22-tert-butyl-N-[(1R,4R)-1-(3-cyclopropylsulfonylpropanoyl)-4-ethylcyclobut-2-en-1-yl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide.

Molecular Properties

Compound Name(1R,22S,25S)-22-tert-butyl-N-[(1R,4R)-1-(3-cyclopropylsulfonylpropanoyl)-4-ethylcyclobut-2-en-1-yl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide
PubChem CID163716556
Molecular FormulaC40H58N4O8S
Molecular Weight754.99 g/mol
Exact Mass754.40
IUPAC Name(1R,22S,25S)-22-tert-butyl-N-[(1R,4R)-1-(3-cyclopropylsulfonylpropanoyl)-4-ethylcyclobut-2-en-1-yl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide
SMILESCC[C@@H]1C=C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCc1ccccc1CCC(=O)N2)C(=O)CCS(=O)(=O)C1CC1
InChIInChI=1S/C40H58N4O8S/c1-5-29-20-22-40(29,33(45)21-24-53(50,51)31-17-18-31)43-36(47)32-25-30-26-44(32)37(48)35(39(2,3)4)42-38(49)52-23-12-8-6-7-9-13-27-14-10-11-15-28(27)16-19-34(46)41-30/h10-11,14-15,20,22,29-32,35H,5-9,12-13,16-19,21,23-26H2,1-4H3,(H,41,46)(H,42,49)(H,43,47)/t29-,30-,32+,35-,40-/m1/s1
InChIKeyKNWLVSKATUKXBY-LFPGYVTGSA-N
XLogP4.34
TPSA168.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.99
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,22S,25S)-22-tert-butyl-N-[(1R,4R)-1-(3-cyclopropylsulfonylpropanoyl)-4-ethylcyclobut-2-en-1-yl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,22S,25S)-22-tert-butyl-N-[(1R,4R)-1-(3-cyclopropylsulfonylpropanoyl)-4-ethylcyclobut-2-en-1-yl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide?
The IUPAC name of (1R,22S,25S)-22-tert-butyl-N-[(1R,4R)-1-(3-cyclopropylsulfonylpropanoyl)-4-ethylcyclobut-2-en-1-yl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide (CID 163716556) is (1R,22S,25S)-22-tert-butyl-N-[(1R,4R)-1-(3-cyclopropylsulfonylpropanoyl)-4-ethylcyclobut-2-en-1-yl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide.
What is the SMILES notation for (1R,22S,25S)-22-tert-butyl-N-[(1R,4R)-1-(3-cyclopropylsulfonylpropanoyl)-4-ethylcyclobut-2-en-1-yl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide?
The canonical SMILES for (1R,22S,25S)-22-tert-butyl-N-[(1R,4R)-1-(3-cyclopropylsulfonylpropanoyl)-4-ethylcyclobut-2-en-1-yl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide is CC[C@@H]1C=C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCc1ccccc1CCC(=O)N2)C(=O)CCS(=O)(=O)C1CC1.
What is the InChIKey of (1R,22S,25S)-22-tert-butyl-N-[(1R,4R)-1-(3-cyclopropylsulfonylpropanoyl)-4-ethylcyclobut-2-en-1-yl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide?
The InChIKey is KNWLVSKATUKXBY-LFPGYVTGSA-N. The full InChI is InChI=1S/C40H58N4O8S/c1-5-29-20-22-40(29,33(45)21-24-53(50,51)31-17-18-31)43-36(47)32-25-30-26-44(32)37(48)35(39(2,3)4)42-38(49)52-23-12-8-6-7-9-13-27-14-10-11-15-28(27)16-19-34(46)41-30/h10-11,14-15,20,22,29-32,35H,5-9,12-13,16-19,21,23-26H2,1-4H3,(H,41,46)(H,42,49)(H,43,47)/t29-,30-,32+,35-,40-/m1/s1.
What are the key properties of (1R,22S,25S)-22-tert-butyl-N-[(1R,4R)-1-(3-cyclopropylsulfonylpropanoyl)-4-ethylcyclobut-2-en-1-yl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide?
(1R,22S,25S)-22-tert-butyl-N-[(1R,4R)-1-(3-cyclopropylsulfonylpropanoyl)-4-ethylcyclobut-2-en-1-yl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide has a molecular weight of 754.99 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22S,25S)-22-tert-butyl-N-[(1R,4R)-1-(3-cyclopropylsulfonylpropanoyl)-4-ethylcyclobut-2-en-1-yl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10-triene-25-carboxamide is sourced from PubChem (CID 163716556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).