(1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,22,25-trioxo-2,21-dioxa-12,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9-tetraene-27-carboxamide

C39H51N5O9S — CID 58158019

IUPAC(1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,22,25-trioxo-2,21-dioxa-12,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9-tetraene-27-carboxamide
SMILESCC[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCn1c(cc3ccccc3c1=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C39H51N5O9S/c1-2-26-21-39(26,37(48)42-54(50,51)28-15-16-28)41-34(45)30-20-27-22-44(30)36(47)33(23-10-5-6-11-23)40-38(49)53-31-18-25(31)13-4-3-9-17-43-32(52-27)19-24-12-7-8-14-29(24)35(43)46/h7-8,12,14,19,23,25-28,30-31,33H,2-6,9-11,13,15-18,20-22H2,1H3,(H,40,49)(H,41,45)(H,42,48)/t25-,26+,27-,30+,31-,33+,39-/m1/s1
InChIKeyCXCYWTMBAZXEOM-RPLFFITCSA-N
MW765.93 g/mol
LogP3.49
Rot. Bonds7

About (1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,22,25-trioxo-2,21-dioxa-12,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9-tetraene-27-carboxamide

(1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,22,25-trioxo-2,21-dioxa-12,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9-tetraene-27-carboxamide (PubChem CID 58158019) has the molecular formula C39H51N5O9S and a molecular weight of 765.93 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,22,25-trioxo-2,21-dioxa-12,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9-tetraene-27-carboxamide.

Molecular Properties

Compound Name(1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,22,25-trioxo-2,21-dioxa-12,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9-tetraene-27-carboxamide
PubChem CID58158019
Molecular FormulaC39H51N5O9S
Molecular Weight765.93 g/mol
Exact Mass765.34
IUPAC Name(1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,22,25-trioxo-2,21-dioxa-12,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9-tetraene-27-carboxamide
SMILESCC[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCn1c(cc3ccccc3c1=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C39H51N5O9S/c1-2-26-21-39(26,37(48)42-54(50,51)28-15-16-28)41-34(45)30-20-27-22-44(30)36(47)33(23-10-5-6-11-23)40-38(49)53-31-18-25(31)13-4-3-9-17-43-32(52-27)19-24-12-7-8-14-29(24)35(43)46/h7-8,12,14,19,23,25-28,30-31,33H,2-6,9-11,13,15-18,20-22H2,1H3,(H,40,49)(H,41,45)(H,42,48)/t25-,26+,27-,30+,31-,33+,39-/m1/s1
InChIKeyCXCYWTMBAZXEOM-RPLFFITCSA-N
XLogP3.49
TPSA182.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500765.93
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,22,25-trioxo-2,21-dioxa-12,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9-tetraene-27-carboxamide with MolForge

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Related Compounds

(1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,22,25-trioxo-2,21-dioxa-12,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9-tetraene-27-carboxamide
CID 45107337
(1R,19R,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,25,28-trioxo-2,24-dioxa-12,26,29-triazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5,7,9-tetraene-30-carboxamide
CID 45107256
(1R,14E,18S,22R,26S,29S)-7-bromo-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaene-29-carboxamide
CID 45107392
(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxamide
CID 123617987
(3R,5S,8S,12S,16S)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-26-ethoxy-22-methoxy-7,10-dioxo-2,11,17-trioxa-6,9,25-triazapentacyclo[19.6.2.13,6.012,16.024,28]triaconta-1(27),21(29),22,24(28),25-pentaene-5-carboxamide
CID 70898359
(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide
CID 45107287
cis-(1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-cyclopentyl-8-fluoro-11,24,27-trioxo-2,23-dioxa-12,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide
CID 58158100
(1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxamide
CID 90442306
(1R,18S,22S,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxamide
CID 59287058
(1R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide
CID 70304270
(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-24,27-dioxo-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,13-hexaene-29-carboxamide
CID 90838670
(14E,18S,22R,26S)-26-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,24,27-trioxo-2,23-dioxa-4,10,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,14-pentaene-29-carboxamide
CID 118071981

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,22,25-trioxo-2,21-dioxa-12,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9-tetraene-27-carboxamide?
The IUPAC name of (1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,22,25-trioxo-2,21-dioxa-12,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9-tetraene-27-carboxamide (CID 58158019) is (1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,22,25-trioxo-2,21-dioxa-12,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9-tetraene-27-carboxamide.
What is the SMILES notation for (1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,22,25-trioxo-2,21-dioxa-12,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9-tetraene-27-carboxamide?
The canonical SMILES for (1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,22,25-trioxo-2,21-dioxa-12,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9-tetraene-27-carboxamide is CC[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCn1c(cc3ccccc3c1=O)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,22,25-trioxo-2,21-dioxa-12,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9-tetraene-27-carboxamide?
The InChIKey is CXCYWTMBAZXEOM-RPLFFITCSA-N. The full InChI is InChI=1S/C39H51N5O9S/c1-2-26-21-39(26,37(48)42-54(50,51)28-15-16-28)41-34(45)30-20-27-22-44(30)36(47)33(23-10-5-6-11-23)40-38(49)53-31-18-25(31)13-4-3-9-17-43-32(52-27)19-24-12-7-8-14-29(24)35(43)46/h7-8,12,14,19,23,25-28,30-31,33H,2-6,9-11,13,15-18,20-22H2,1H3,(H,40,49)(H,41,45)(H,42,48)/t25-,26+,27-,30+,31-,33+,39-/m1/s1.
What are the key properties of (1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,22,25-trioxo-2,21-dioxa-12,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9-tetraene-27-carboxamide?
(1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,22,25-trioxo-2,21-dioxa-12,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9-tetraene-27-carboxamide has a molecular weight of 765.93 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,18R,20R,24S,27S)-24-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-11,22,25-trioxo-2,21-dioxa-12,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9-tetraene-27-carboxamide is sourced from PubChem (CID 58158019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).