N-[(1S,4S,7S,9S,13S,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-3,4,5-trimethoxybenzamide

C33H48N6O10 — CID 131934387

IUPACN-[(1S,4S,7S,9S,13S,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](C)C(=O)N[C@H]4CCC[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3C2)cc(OC)c1OC
InChIInChI=1S/C33H48N6O10/c1-15(2)25-32(45)38-26(17(4)40)33(46)39-14-19(35-29(42)18-11-23(47-5)27(49-7)24(12-18)48-6)13-22(39)31(44)34-16(3)28(41)36-21-10-8-9-20(21)30(43)37-25/h11-12,15-17,19-22,25-26,40H,8-10,13-14H2,1-7H3,(H,34,44)(H,35,42)(H,36,41)(H,37,43)(H,38,45)/t16-,17+,19-,20-,21-,22-,25+,26-/m0/s1
InChIKeyUKLDASSEUNCSQF-STNSIPHNSA-N
MW688.78 g/mol
LogP-0.78
Rot. Bonds7

About N-[(1S,4S,7S,9S,13S,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-3,4,5-trimethoxybenzamide

N-[(1S,4S,7S,9S,13S,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-3,4,5-trimethoxybenzamide (PubChem CID 131934387) has the molecular formula C33H48N6O10 and a molecular weight of 688.78 g/mol. Its IUPAC name is N-[(1S,4S,7S,9S,13S,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(1S,4S,7S,9S,13S,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-3,4,5-trimethoxybenzamide
PubChem CID131934387
Molecular FormulaC33H48N6O10
Molecular Weight688.78 g/mol
Exact Mass688.34
IUPAC NameN-[(1S,4S,7S,9S,13S,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](C)C(=O)N[C@H]4CCC[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3C2)cc(OC)c1OC
InChIInChI=1S/C33H48N6O10/c1-15(2)25-32(45)38-26(17(4)40)33(46)39-14-19(35-29(42)18-11-23(47-5)27(49-7)24(12-18)48-6)13-22(39)31(44)34-16(3)28(41)36-21-10-8-9-20(21)30(43)37-25/h11-12,15-17,19-22,25-26,40H,8-10,13-14H2,1-7H3,(H,34,44)(H,35,42)(H,36,41)(H,37,43)(H,38,45)/t16-,17+,19-,20-,21-,22-,25+,26-/m0/s1
InChIKeyUKLDASSEUNCSQF-STNSIPHNSA-N
XLogP-0.78
TPSA213.73 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.78
LogP ≤ 5-0.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[(1S,4S,7S,9S,13S,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-3,4,5-trimethoxybenzamide with MolForge

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Related Compounds

4-ethyl-N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]benzamide
CID 131906934
N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]oxane-4-carboxamide
CID 131936291
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methoxybenzamide
CID 56858043
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56855758
(2R)-N-[(1R,4S,9R,13S,16S,19S,22R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-19-(2-methylpropyl)-3,6,12,15,18,21-hexaoxo-2,5,11,14,17,20-hexazatricyclo[20.3.0.07,11]pentacosan-9-yl]oxolane-2-carboxamide
CID 131947566
N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,5-dichlorobenzamide
CID 56854770
N-[(1R,4S,7S,9R,13S,16S,19R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide
CID 131911403
N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,4,5-trifluorobenzamide
CID 56859733
N-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
CID 56860270
(1R,9aR)-N-[(1R,4S,9R,13S,16S,19S,22R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-19-(2-methylpropyl)-3,6,12,15,18,21-hexaoxo-2,5,11,14,17,20-hexazatricyclo[20.3.0.07,11]pentacosan-9-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide
CID 131913870
1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2,4-dichlorophenyl)urea
CID 56857656
1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chlorophenyl)urea
CID 56852237

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S,7S,9S,13S,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(1S,4S,7S,9S,13S,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-3,4,5-trimethoxybenzamide (CID 131934387) is N-[(1S,4S,7S,9S,13S,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(1S,4S,7S,9S,13S,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(1S,4S,7S,9S,13S,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](C)C(=O)N[C@H]4CCC[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3C2)cc(OC)c1OC.
What is the InChIKey of N-[(1S,4S,7S,9S,13S,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is UKLDASSEUNCSQF-STNSIPHNSA-N. The full InChI is InChI=1S/C33H48N6O10/c1-15(2)25-32(45)38-26(17(4)40)33(46)39-14-19(35-29(42)18-11-23(47-5)27(49-7)24(12-18)48-6)13-22(39)31(44)34-16(3)28(41)36-21-10-8-9-20(21)30(43)37-25/h11-12,15-17,19-22,25-26,40H,8-10,13-14H2,1-7H3,(H,34,44)(H,35,42)(H,36,41)(H,37,43)(H,38,45)/t16-,17+,19-,20-,21-,22-,25+,26-/m0/s1.
What are the key properties of N-[(1S,4S,7S,9S,13S,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-3,4,5-trimethoxybenzamide?
N-[(1S,4S,7S,9S,13S,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 688.78 g/mol, XLogP of -0.78, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S,7S,9S,13S,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 131934387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).