(3R,19R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-19-methyl-5,22,36,38-tetraoxo-4,21-dioxa-1,6,23,35-tetrazahexacyclo[22.13.1.13,37.16,9.08,13.032,34]tetraconta-8(13),9,11-triene-34-carboxamide

C39H55N5O9S — CID 59571244

IUPAC(3R,19R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-19-methyl-5,22,36,38-tetraoxo-4,21-dioxa-1,6,23,35-tetrazahexacyclo[22.13.1.13,37.16,9.08,13.032,34]tetraconta-8(13),9,11-triene-34-carboxamide
SMILESC[C@@H]1CCCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@@H]4CCCCCCC[C@H](NC(=O)OC1)C(=O)N3C2
InChIInChI=1S/C39H55N5O9S/c1-25-11-6-5-7-12-26-13-10-14-27-21-43(23-31(26)27)38(49)53-29-19-33-34(45)41-39(36(47)42-54(50,51)30-17-18-30)20-28(39)15-8-3-2-4-9-16-32(35(46)44(33)22-29)40-37(48)52-24-25/h10,13-14,25,28-30,32-33H,2-9,11-12,15-24H2,1H3,(H,40,48)(H,41,45)(H,42,47)/t25-,28+,29-,32+,33+,39-/m1/s1
InChIKeyWCMDJGKZPFJNON-XDLIGLSKSA-N
MW769.96 g/mol
LogP4.18
Rot. Bonds3

About (3R,19R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-19-methyl-5,22,36,38-tetraoxo-4,21-dioxa-1,6,23,35-tetrazahexacyclo[22.13.1.13,37.16,9.08,13.032,34]tetraconta-8(13),9,11-triene-34-carboxamide

(3R,19R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-19-methyl-5,22,36,38-tetraoxo-4,21-dioxa-1,6,23,35-tetrazahexacyclo[22.13.1.13,37.16,9.08,13.032,34]tetraconta-8(13),9,11-triene-34-carboxamide (PubChem CID 59571244) has the molecular formula C39H55N5O9S and a molecular weight of 769.96 g/mol. Its IUPAC name is (3R,19R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-19-methyl-5,22,36,38-tetraoxo-4,21-dioxa-1,6,23,35-tetrazahexacyclo[22.13.1.13,37.16,9.08,13.032,34]tetraconta-8(13),9,11-triene-34-carboxamide.

Molecular Properties

Compound Name(3R,19R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-19-methyl-5,22,36,38-tetraoxo-4,21-dioxa-1,6,23,35-tetrazahexacyclo[22.13.1.13,37.16,9.08,13.032,34]tetraconta-8(13),9,11-triene-34-carboxamide
PubChem CID59571244
Molecular FormulaC39H55N5O9S
Molecular Weight769.96 g/mol
Exact Mass769.37
IUPAC Name(3R,19R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-19-methyl-5,22,36,38-tetraoxo-4,21-dioxa-1,6,23,35-tetrazahexacyclo[22.13.1.13,37.16,9.08,13.032,34]tetraconta-8(13),9,11-triene-34-carboxamide
SMILESC[C@@H]1CCCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@@H]4CCCCCCC[C@H](NC(=O)OC1)C(=O)N3C2
InChIInChI=1S/C39H55N5O9S/c1-25-11-6-5-7-12-26-13-10-14-27-21-43(23-31(26)27)38(49)53-29-19-33-34(45)41-39(36(47)42-54(50,51)30-17-18-30)20-28(39)15-8-3-2-4-9-16-32(35(46)44(33)22-29)40-37(48)52-24-25/h10,13-14,25,28-30,32-33H,2-9,11-12,15-24H2,1H3,(H,40,48)(H,41,45)(H,42,47)/t25-,28+,29-,32+,33+,39-/m1/s1
InChIKeyWCMDJGKZPFJNON-XDLIGLSKSA-N
XLogP4.18
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500769.96
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R,19R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-19-methyl-5,22,36,38-tetraoxo-4,21-dioxa-1,6,23,35-tetrazahexacyclo[22.13.1.13,37.16,9.08,13.032,34]tetraconta-8(13),9,11-triene-34-carboxamide with MolForge

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Related Compounds

(3R,18S,23S,31R,33R,36S)-N-cyclopropylsulfonyl-18-methyl-5,21,35,37-tetraoxo-4,20-dioxa-1,6,22,34-tetrazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8(13),9,11-triene-33-carboxamide
CID 59571156
(3R,25S,33S,35R,38S)-N-cyclopropylsulfonyl-5,23,37,39-tetraoxo-4,22-dioxa-1,6,24,36-tetrazahexacyclo[23.13.1.13,38.16,9.08,13.033,35]hentetraconta-8(13),9,11-triene-35-carboxamide
CID 25196546
(3R,14E,19R,24S,30Z,32R,34R,37S)-N-cyclopropylsulfonyl-19-methyl-5,22,36,38-tetraoxo-4,21-dioxa-1,6,23,35-tetrazahexacyclo[22.13.1.13,37.16,9.08,13.032,34]tetraconta-8,10,12,14,30-pentaene-34-carboxamide
CID 59571217
N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-2,22-dioxa-5,8,20,36-tetrazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),30,32,34,37-pentaene-9-carboxamide
CID 74406062
(3R,6S,9R,11R,12Z,19S,24S,27Z)-N-cyclopropylsulfonyl-30-methoxy-24-methyl-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,8,20,33-tetrazahexacyclo[27.6.2.13,6.15,19.09,11.032,36]nonatriaconta-1(35),12,27,29(37),30,32(36),33-heptaene-9-carboxamide
CID 25196199
[(3R,5S)-1-[(2S)-5-(cyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(3R,23S,31R,33R,36S)-N-cyclopropylsulfonyl-18,18-dimethyl-5,21,35,37-tetraoxo-25-prop-2-enoyl-4,20-dioxa-1,6,22,25,34-pentazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8(13),9,11-triene-33-carboxamide
CID 162244763
(1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(2,2-difluoroethyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide
CID 70323871
(1R,2S)-1-[2-[(1R,20S,23S)-20-cyclopentyl-15,15-dimethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 161291339
(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,20S,23S)-20-ethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]cyclopropane-1-carboxamide
CID 157358139
(1R,19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-(2,2-difluoroethyl)-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide
CID 159178174
(3R,6S,9R,11R,12Z,19S,24R,26E)-N-cyclopropylsulfonyl-29,33-dimethoxy-24-methyl-7,21,37-trioxo-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide
CID 25196655
(1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,21-dioxo-20-propan-2-yl-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide
CID 58005098

Frequently Asked Questions

What is the IUPAC name of (3R,19R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-19-methyl-5,22,36,38-tetraoxo-4,21-dioxa-1,6,23,35-tetrazahexacyclo[22.13.1.13,37.16,9.08,13.032,34]tetraconta-8(13),9,11-triene-34-carboxamide?
The IUPAC name of (3R,19R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-19-methyl-5,22,36,38-tetraoxo-4,21-dioxa-1,6,23,35-tetrazahexacyclo[22.13.1.13,37.16,9.08,13.032,34]tetraconta-8(13),9,11-triene-34-carboxamide (CID 59571244) is (3R,19R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-19-methyl-5,22,36,38-tetraoxo-4,21-dioxa-1,6,23,35-tetrazahexacyclo[22.13.1.13,37.16,9.08,13.032,34]tetraconta-8(13),9,11-triene-34-carboxamide.
What is the SMILES notation for (3R,19R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-19-methyl-5,22,36,38-tetraoxo-4,21-dioxa-1,6,23,35-tetrazahexacyclo[22.13.1.13,37.16,9.08,13.032,34]tetraconta-8(13),9,11-triene-34-carboxamide?
The canonical SMILES for (3R,19R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-19-methyl-5,22,36,38-tetraoxo-4,21-dioxa-1,6,23,35-tetrazahexacyclo[22.13.1.13,37.16,9.08,13.032,34]tetraconta-8(13),9,11-triene-34-carboxamide is C[C@@H]1CCCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@@H]4CCCCCCC[C@H](NC(=O)OC1)C(=O)N3C2.
What is the InChIKey of (3R,19R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-19-methyl-5,22,36,38-tetraoxo-4,21-dioxa-1,6,23,35-tetrazahexacyclo[22.13.1.13,37.16,9.08,13.032,34]tetraconta-8(13),9,11-triene-34-carboxamide?
The InChIKey is WCMDJGKZPFJNON-XDLIGLSKSA-N. The full InChI is InChI=1S/C39H55N5O9S/c1-25-11-6-5-7-12-26-13-10-14-27-21-43(23-31(26)27)38(49)53-29-19-33-34(45)41-39(36(47)42-54(50,51)30-17-18-30)20-28(39)15-8-3-2-4-9-16-32(35(46)44(33)22-29)40-37(48)52-24-25/h10,13-14,25,28-30,32-33H,2-9,11-12,15-24H2,1H3,(H,40,48)(H,41,45)(H,42,47)/t25-,28+,29-,32+,33+,39-/m1/s1.
What are the key properties of (3R,19R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-19-methyl-5,22,36,38-tetraoxo-4,21-dioxa-1,6,23,35-tetrazahexacyclo[22.13.1.13,37.16,9.08,13.032,34]tetraconta-8(13),9,11-triene-34-carboxamide?
(3R,19R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-19-methyl-5,22,36,38-tetraoxo-4,21-dioxa-1,6,23,35-tetrazahexacyclo[22.13.1.13,37.16,9.08,13.032,34]tetraconta-8(13),9,11-triene-34-carboxamide has a molecular weight of 769.96 g/mol, XLogP of 4.18, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,19R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-19-methyl-5,22,36,38-tetraoxo-4,21-dioxa-1,6,23,35-tetrazahexacyclo[22.13.1.13,37.16,9.08,13.032,34]tetraconta-8(13),9,11-triene-34-carboxamide is sourced from PubChem (CID 59571244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).