(5S)-5-methyl-17,17-dioxo-N-propyl-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaene-6-carboxamide

C23H28N2O4S — CID 171989366

IUPAC(5S)-5-methyl-17,17-dioxo-N-propyl-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaene-6-carboxamide
SMILESCCCNC(=O)C1=CCC2C3CCc4cc5c(cc4C3CC[C@]12C)C=NS(=O)(=O)O5
InChIInChI=1S/C23H28N2O4S/c1-3-10-24-22(26)20-7-6-19-17-5-4-14-12-21-15(13-25-30(27,28)29-21)11-18(14)16(17)8-9-23(19,20)2/h7,11-13,16-17,19H,3-6,8-10H2,1-2H3,(H,24,26)/t16?,17?,19?,23-/m0/s1
InChIKeyFNLJYTJUYFWQDE-KEUPOLSOSA-N
MW428.55 g/mol
LogP3.66
Rot. Bonds3

About (5S)-5-methyl-17,17-dioxo-N-propyl-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaene-6-carboxamide

(5S)-5-methyl-17,17-dioxo-N-propyl-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaene-6-carboxamide (PubChem CID 171989366) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is (5S)-5-methyl-17,17-dioxo-N-propyl-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaene-6-carboxamide.

Molecular Properties

Compound Name(5S)-5-methyl-17,17-dioxo-N-propyl-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaene-6-carboxamide
PubChem CID171989366
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name(5S)-5-methyl-17,17-dioxo-N-propyl-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaene-6-carboxamide
SMILESCCCNC(=O)C1=CCC2C3CCc4cc5c(cc4C3CC[C@]12C)C=NS(=O)(=O)O5
InChIInChI=1S/C23H28N2O4S/c1-3-10-24-22(26)20-7-6-19-17-5-4-14-12-21-15(13-25-30(27,28)29-21)11-18(14)16(17)8-9-23(19,20)2/h7,11-13,16-17,19H,3-6,8-10H2,1-2H3,(H,24,26)/t16?,17?,19?,23-/m0/s1
InChIKeyFNLJYTJUYFWQDE-KEUPOLSOSA-N
XLogP3.66
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S)-5-methyl-17,17-dioxo-N-propyl-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaene-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaen-6-yl)-(3-propylaziridin-2-yl)methanone
CID 163929914
(2S,5S,6Z,9S,10S)-5-methyl-6-propylidene-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20),18-tetraene 17,17-dioxide
CID 101220605
ethyl (2E)-2-[(2S,5S,9S,10S)-5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20),18-tetraen-6-ylidene]acetate
CID 52918378
(8S,9S,13S,14S)-13-methyl-3-phenylmethoxy-N-propyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 12019233
3-hydroxy-N,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 59961526
4-[[(13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]methyl]benzoic acid
CID 10279198
(13S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 54077296
3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid
CID 71542446
[(13S)-17-[methoxy(methyl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid
CID 87881529
2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 56638582
2-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-propylacetamide
CID 163694097
1-[[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 90374056

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-17,17-dioxo-N-propyl-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaene-6-carboxamide?
The IUPAC name of (5S)-5-methyl-17,17-dioxo-N-propyl-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaene-6-carboxamide (CID 171989366) is (5S)-5-methyl-17,17-dioxo-N-propyl-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaene-6-carboxamide.
What is the SMILES notation for (5S)-5-methyl-17,17-dioxo-N-propyl-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaene-6-carboxamide?
The canonical SMILES for (5S)-5-methyl-17,17-dioxo-N-propyl-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaene-6-carboxamide is CCCNC(=O)C1=CCC2C3CCc4cc5c(cc4C3CC[C@]12C)C=NS(=O)(=O)O5.
What is the InChIKey of (5S)-5-methyl-17,17-dioxo-N-propyl-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaene-6-carboxamide?
The InChIKey is FNLJYTJUYFWQDE-KEUPOLSOSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-3-10-24-22(26)20-7-6-19-17-5-4-14-12-21-15(13-25-30(27,28)29-21)11-18(14)16(17)8-9-23(19,20)2/h7,11-13,16-17,19H,3-6,8-10H2,1-2H3,(H,24,26)/t16?,17?,19?,23-/m0/s1.
What are the key properties of (5S)-5-methyl-17,17-dioxo-N-propyl-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaene-6-carboxamide?
(5S)-5-methyl-17,17-dioxo-N-propyl-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaene-6-carboxamide has a molecular weight of 428.55 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-17,17-dioxo-N-propyl-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaene-6-carboxamide is sourced from PubChem (CID 171989366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).