(1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopropylsulfonylamino)-3-methyl-1-oxopentan-2-yl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclopentane]-24-carboxamide

C40H59N5O9S — CID 147908673

IUPAC(1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopropylsulfonylamino)-3-methyl-1-oxopentan-2-yl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclopentane]-24-carboxamide
SMILESCC[C@H](C)C(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC1(CCCCc3cccc4c3CN(C4)C(=O)O2)CCCC1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C40H59N5O9S/c1-6-25(2)32(35(47)43-55(51,52)29-15-16-29)41-34(46)31-20-28-22-45(31)36(48)33(39(3,4)5)42-37(49)53-24-40(18-9-10-19-40)17-8-7-12-26-13-11-14-27-21-44(23-30(26)27)38(50)54-28/h11,13-14,25,28-29,31-33H,6-10,12,15-24H2,1-5H3,(H,41,46)(H,42,49)(H,43,47)/t25-,28+,31-,32?,33+/m0/s1
InChIKeyIFRNFFKVSBDMPU-VWLYWEBNSA-N
MW786.01 g/mol
LogP4.68
Rot. Bonds7

About (1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopropylsulfonylamino)-3-methyl-1-oxopentan-2-yl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclopentane]-24-carboxamide

(1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopropylsulfonylamino)-3-methyl-1-oxopentan-2-yl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclopentane]-24-carboxamide (PubChem CID 147908673) has the molecular formula C40H59N5O9S and a molecular weight of 786.01 g/mol. Its IUPAC name is (1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopropylsulfonylamino)-3-methyl-1-oxopentan-2-yl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclopentane]-24-carboxamide.

Molecular Properties

Compound Name(1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopropylsulfonylamino)-3-methyl-1-oxopentan-2-yl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclopentane]-24-carboxamide
PubChem CID147908673
Molecular FormulaC40H59N5O9S
Molecular Weight786.01 g/mol
Exact Mass785.40
IUPAC Name(1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopropylsulfonylamino)-3-methyl-1-oxopentan-2-yl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclopentane]-24-carboxamide
SMILESCC[C@H](C)C(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC1(CCCCc3cccc4c3CN(C4)C(=O)O2)CCCC1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C40H59N5O9S/c1-6-25(2)32(35(47)43-55(51,52)29-15-16-29)41-34(46)31-20-28-22-45(31)36(48)33(39(3,4)5)42-37(49)53-24-40(18-9-10-19-40)17-8-7-12-26-13-11-14-27-21-44(23-30(26)27)38(50)54-28/h11,13-14,25,28-29,31-33H,6-10,12,15-24H2,1-5H3,(H,41,46)(H,42,49)(H,43,47)/t25-,28+,31-,32?,33+/m0/s1
InChIKeyIFRNFFKVSBDMPU-VWLYWEBNSA-N
XLogP4.68
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500786.01
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopropylsulfonylamino)-3-methyl-1-oxopentan-2-yl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclopentane]-24-carboxamide with MolForge

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Related Compounds

(1R,21S)-21-tert-butyl-N-[(2R)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-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-carboxamide
CID 170007871
(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclobutane]-24-carboxamide;(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclohexane]-24-carboxamide;(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclopentane]-24-carboxamide;(1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclohexane]-24-carboxamide;(1R,21S,24S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclopentane]-24-carboxamide
CID 159039161
(1R,14E,23S)-23-tert-butyl-N-[(2S)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-carboxamide
CID 90298128
(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclopentane]-24-carboxamide
CID 70324074
(1R,12E,21S)-21-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-16,1'-cyclopentane]-24-carboxamide
CID 59856498
(1R,21S,24S)-21-tert-butyl-N-[(3S)-2-hydroxyoxaborepan-3-yl]-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-carboxamide
CID 46182134
methyl (1R,22S)-22-tert-butyl-3,20,23-trioxospiro[2,12,19-trioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10-triene-17,1'-cyclopropane]-25-carboxylate
CID 90295677
(1R,23S)-23-tert-butyl-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-18,1'-cyclopropane]-26-carboxylic acid
CID 90295666
(1S,2S)-1-[2-[(1R,14E,22S)-22-tert-butyl-3,20,23-trioxospiro[2,12,19-trioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,14-tetraene-17,1'-cyclopropane]-25-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide
CID 158611664
[(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
(1S,2R)-1-[2-[(1R,14E,23S)-23-tert-butyl-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 159698088
(1R,24S)-24-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,22,25-trioxo-2,12,21-trioxa-4,23,26-triazatetracyclo[24.2.1.14,7.06,11]triaconta-6,8,10-triene-27-carboxamide
CID 90297992

Frequently Asked Questions

What is the IUPAC name of (1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopropylsulfonylamino)-3-methyl-1-oxopentan-2-yl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclopentane]-24-carboxamide?
The IUPAC name of (1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopropylsulfonylamino)-3-methyl-1-oxopentan-2-yl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclopentane]-24-carboxamide (CID 147908673) is (1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopropylsulfonylamino)-3-methyl-1-oxopentan-2-yl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclopentane]-24-carboxamide.
What is the SMILES notation for (1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopropylsulfonylamino)-3-methyl-1-oxopentan-2-yl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclopentane]-24-carboxamide?
The canonical SMILES for (1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopropylsulfonylamino)-3-methyl-1-oxopentan-2-yl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclopentane]-24-carboxamide is CC[C@H](C)C(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC1(CCCCc3cccc4c3CN(C4)C(=O)O2)CCCC1)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopropylsulfonylamino)-3-methyl-1-oxopentan-2-yl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclopentane]-24-carboxamide?
The InChIKey is IFRNFFKVSBDMPU-VWLYWEBNSA-N. The full InChI is InChI=1S/C40H59N5O9S/c1-6-25(2)32(35(47)43-55(51,52)29-15-16-29)41-34(46)31-20-28-22-45(31)36(48)33(39(3,4)5)42-37(49)53-24-40(18-9-10-19-40)17-8-7-12-26-13-11-14-27-21-44(23-30(26)27)38(50)54-28/h11,13-14,25,28-29,31-33H,6-10,12,15-24H2,1-5H3,(H,41,46)(H,42,49)(H,43,47)/t25-,28+,31-,32?,33+/m0/s1.
What are the key properties of (1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopropylsulfonylamino)-3-methyl-1-oxopentan-2-yl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclopentane]-24-carboxamide?
(1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopropylsulfonylamino)-3-methyl-1-oxopentan-2-yl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclopentane]-24-carboxamide has a molecular weight of 786.01 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopropylsulfonylamino)-3-methyl-1-oxopentan-2-yl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclopentane]-24-carboxamide is sourced from PubChem (CID 147908673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).