(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

C39H55N5O9S — CID 25196546

IUPAC(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
SMILESO=C1N[C@H]2CCCCCCC[C@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@H](CN3C2=O)OC(=O)N2Cc3cccc(c3C2)CCCCCCCCO1
InChIInChI=1S/C39H55N5O9S/c45-34-33-21-29-24-44(33)35(46)32(17-10-6-3-5-9-16-28-22-39(28,41-34)36(47)42-54(50,51)30-18-19-30)40-37(48)52-20-11-7-2-1-4-8-13-26-14-12-15-27-23-43(25-31(26)27)38(49)53-29/h12,14-15,28-30,32-33H,1-11,13,16-25H2,(H,40,48)(H,41,45)(H,42,47)/t28-,29+,32-,33-,39+/m0/s1
InChIKeyTYJKMLIICZKLCN-WLLWJVRLSA-N
MW769.96 g/mol
LogP4.33
Rot. Bonds3

About (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

(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 (PubChem CID 25196546) has the molecular formula C39H55N5O9S and a molecular weight of 769.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25196546
Molecular FormulaC39H55N5O9S
Molecular Weight769.96 g/mol
Exact Mass769.37
IUPAC Name(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
SMILESO=C1N[C@H]2CCCCCCC[C@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@H](CN3C2=O)OC(=O)N2Cc3cccc(c3C2)CCCCCCCCO1
InChIInChI=1S/C39H55N5O9S/c45-34-33-21-29-24-44(33)35(46)32(17-10-6-3-5-9-16-28-22-39(28,41-34)36(47)42-54(50,51)30-18-19-30)40-37(48)52-20-11-7-2-1-4-8-13-26-14-12-15-27-23-43(25-31(26)27)38(49)53-29/h12,14-15,28-30,32-33H,1-11,13,16-25H2,(H,40,48)(H,41,45)(H,42,47)/t28-,29+,32-,33-,39+/m0/s1
InChIKeyTYJKMLIICZKLCN-WLLWJVRLSA-N
XLogP4.33
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 ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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,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
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,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
(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,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
(3R,24S,30Z,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35-tetrazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaene-34-carboxamide
CID 67960899
(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
(1R,2S)-1-[2-[(1R,19S,22S)-19-butyl-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-trien-22-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 158052516
(1R,19S,22S)-19-butyl-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
CID 70323970
(4S,10Z,12S,14R,17S,20R)-N-cyclopropylsulfonyl-2,16,22,41-tetraoxo-23,30-dioxa-3,15,18,21,38-pentazahexacyclo[29.6.2.14,18.117,20.012,14.035,39]hentetraconta-1(38),10,31,33,35(39),36-hexaene-14-carboxamide
CID 67960881
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1N[C@H]2CCCCCCC[C@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@H](CN3C2=O)OC(=O)N2Cc3cccc(c3C2)CCCCCCCCO1.
What is the InChIKey of (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?
The InChIKey is TYJKMLIICZKLCN-WLLWJVRLSA-N. The full InChI is InChI=1S/C39H55N5O9S/c45-34-33-21-29-24-44(33)35(46)32(17-10-6-3-5-9-16-28-22-39(28,41-34)36(47)42-54(50,51)30-18-19-30)40-37(48)52-20-11-7-2-1-4-8-13-26-14-12-15-27-23-43(25-31(26)27)38(49)53-29/h12,14-15,28-30,32-33H,1-11,13,16-25H2,(H,40,48)(H,41,45)(H,42,47)/t28-,29+,32-,33-,39+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 769.96 g/mol, XLogP of 4.33, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25196546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).