(3S,6S,13Z)-6-methyl-5,8-dioxo-N-propan-2-yl-4,7-diazabicyclo[13.3.1]nonadeca-1(19),13,15,17-tetraene-3-carboxamide

C22H31N3O3 — CID 59876207

IUPAC(3S,6S,13Z)-6-methyl-5,8-dioxo-N-propan-2-yl-4,7-diazabicyclo[13.3.1]nonadeca-1(19),13,15,17-tetraene-3-carboxamide
SMILESCC(C)NC(=O)[C@@H]1Cc2cccc(c2)/C=C/CCCCC(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C22H31N3O3/c1-15(2)23-22(28)19-14-18-11-8-10-17(13-18)9-6-4-5-7-12-20(26)24-16(3)21(27)25-19/h6,8-11,13,15-16,19H,4-5,7,12,14H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)/b9-6+/t16-,19-/m0/s1
InChIKeyXSSUVAVYOUTLMC-GZWGRDOWSA-N
MW385.51 g/mol
LogP2.33
Rot. Bonds2

About (3S,6S,13Z)-6-methyl-5,8-dioxo-N-propan-2-yl-4,7-diazabicyclo[13.3.1]nonadeca-1(19),13,15,17-tetraene-3-carboxamide

(3S,6S,13Z)-6-methyl-5,8-dioxo-N-propan-2-yl-4,7-diazabicyclo[13.3.1]nonadeca-1(19),13,15,17-tetraene-3-carboxamide (PubChem CID 59876207) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is (3S,6S,13Z)-6-methyl-5,8-dioxo-N-propan-2-yl-4,7-diazabicyclo[13.3.1]nonadeca-1(19),13,15,17-tetraene-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,13Z)-6-methyl-5,8-dioxo-N-propan-2-yl-4,7-diazabicyclo[13.3.1]nonadeca-1(19),13,15,17-tetraene-3-carboxamide
PubChem CID59876207
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name(3S,6S,13Z)-6-methyl-5,8-dioxo-N-propan-2-yl-4,7-diazabicyclo[13.3.1]nonadeca-1(19),13,15,17-tetraene-3-carboxamide
SMILESCC(C)NC(=O)[C@@H]1Cc2cccc(c2)/C=C/CCCCC(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C22H31N3O3/c1-15(2)23-22(28)19-14-18-11-8-10-17(13-18)9-6-4-5-7-12-20(26)24-16(3)21(27)25-19/h6,8-11,13,15-16,19H,4-5,7,12,14H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)/b9-6+/t16-,19-/m0/s1
InChIKeyXSSUVAVYOUTLMC-GZWGRDOWSA-N
XLogP2.33
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S,6S,13Z)-6-methyl-5,8-dioxo-N-propan-2-yl-4,7-diazabicyclo[13.3.1]nonadeca-1(19),13,15,17-tetraene-3-carboxamide with MolForge

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Related Compounds

2-[[2-[[3-[[(14Z)-6-methyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 142093371
tert-butyl (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 158457889
(2S)-5-oxo-N-propan-2-ylpyrrolidine-2-carboxamide
CID 11105798
(2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 6482240
12-methyl-N-[3-(methylamino)-2,3-dioxopropyl]-11,14-dioxo-10,13-diazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide
CID 123139360
(2S)-N-[1-(1H-indol-2-yl)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 67162995
2-[[3-[[(9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
CID 10211474
(6R,12S,15S,18S)-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
CID 131946505
trans-(2S,5S)-N-[3,4-dioxo-4-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(phosphanylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide
CID 59876197
5-oxo-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide
CID 3051644
(2R)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-6-oxopiperidine-2-carboxamide
CID 146129699
(6S,12R,15S,18S)-N-benzyl-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
CID 131898437

Frequently Asked Questions

What is the IUPAC name of (3S,6S,13Z)-6-methyl-5,8-dioxo-N-propan-2-yl-4,7-diazabicyclo[13.3.1]nonadeca-1(19),13,15,17-tetraene-3-carboxamide?
The IUPAC name of (3S,6S,13Z)-6-methyl-5,8-dioxo-N-propan-2-yl-4,7-diazabicyclo[13.3.1]nonadeca-1(19),13,15,17-tetraene-3-carboxamide (CID 59876207) is (3S,6S,13Z)-6-methyl-5,8-dioxo-N-propan-2-yl-4,7-diazabicyclo[13.3.1]nonadeca-1(19),13,15,17-tetraene-3-carboxamide.
What is the SMILES notation for (3S,6S,13Z)-6-methyl-5,8-dioxo-N-propan-2-yl-4,7-diazabicyclo[13.3.1]nonadeca-1(19),13,15,17-tetraene-3-carboxamide?
The canonical SMILES for (3S,6S,13Z)-6-methyl-5,8-dioxo-N-propan-2-yl-4,7-diazabicyclo[13.3.1]nonadeca-1(19),13,15,17-tetraene-3-carboxamide is CC(C)NC(=O)[C@@H]1Cc2cccc(c2)/C=C/CCCCC(=O)N[C@@H](C)C(=O)N1.
What is the InChIKey of (3S,6S,13Z)-6-methyl-5,8-dioxo-N-propan-2-yl-4,7-diazabicyclo[13.3.1]nonadeca-1(19),13,15,17-tetraene-3-carboxamide?
The InChIKey is XSSUVAVYOUTLMC-GZWGRDOWSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-15(2)23-22(28)19-14-18-11-8-10-17(13-18)9-6-4-5-7-12-20(26)24-16(3)21(27)25-19/h6,8-11,13,15-16,19H,4-5,7,12,14H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)/b9-6+/t16-,19-/m0/s1.
What are the key properties of (3S,6S,13Z)-6-methyl-5,8-dioxo-N-propan-2-yl-4,7-diazabicyclo[13.3.1]nonadeca-1(19),13,15,17-tetraene-3-carboxamide?
(3S,6S,13Z)-6-methyl-5,8-dioxo-N-propan-2-yl-4,7-diazabicyclo[13.3.1]nonadeca-1(19),13,15,17-tetraene-3-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 2.33, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,13Z)-6-methyl-5,8-dioxo-N-propan-2-yl-4,7-diazabicyclo[13.3.1]nonadeca-1(19),13,15,17-tetraene-3-carboxamide is sourced from PubChem (CID 59876207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).