N'-[(1S,2S,3R,4S,7R,9S,10S,11R,12S,13S,14R,15R,18S,20S,21S,22S)-10,21-dimethyl-20-[[4-(methylamino)-4-oxobutanoyl]amino]-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosan-9-yl]-N-methylbutanediamide

C32H46N4O6 — CID 98558281

IUPACN'-[(1S,2S,3R,4S,7R,9S,10S,11R,12S,13S,14R,15R,18S,20S,21S,22S)-10,21-dimethyl-20-[[4-(methylamino)-4-oxobutanoyl]amino]-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosan-9-yl]-N-methylbutanediamide
SMILESCNC(=O)CCC(=O)N[C@H]1O[C@@H]2CC[C@@H]3[C@@H]2[C@@H]2[C@H]4[C@@H]5[C@H]6[C@H]7[C@H](CC[C@@H]7O[C@H](NC(=O)CCC(=O)NC)[C@@]6(C)[C@@H]34)[C@H]5[C@@]21C
InChIInChI=1S/C32H46N4O6/c1-31-25-13-5-7-16-22(13)28-23(25)24-26(32(28,2)30(42-16)36-20(40)12-10-18(38)34-4)14-6-8-15(21(14)27(24)31)41-29(31)35-19(39)11-9-17(37)33-3/h13-16,21-30H,5-12H2,1-4H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)/t13-,14+,15+,16-,21-,22-,23-,24-,25+,26-,27+,28+,29-,30-,31-,32-/m0/s1
InChIKeySWJNZTGFSRJUQQ-XUANQMSGSA-N
MW582.74 g/mol
LogP1.54
Rot. Bonds8

About N'-[(1S,2S,3R,4S,7R,9S,10S,11R,12S,13S,14R,15R,18S,20S,21S,22S)-10,21-dimethyl-20-[[4-(methylamino)-4-oxobutanoyl]amino]-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosan-9-yl]-N-methylbutanediamide

N'-[(1S,2S,3R,4S,7R,9S,10S,11R,12S,13S,14R,15R,18S,20S,21S,22S)-10,21-dimethyl-20-[[4-(methylamino)-4-oxobutanoyl]amino]-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosan-9-yl]-N-methylbutanediamide (PubChem CID 98558281) has the molecular formula C32H46N4O6 and a molecular weight of 582.74 g/mol. Its IUPAC name is N'-[(1S,2S,3R,4S,7R,9S,10S,11R,12S,13S,14R,15R,18S,20S,21S,22S)-10,21-dimethyl-20-[[4-(methylamino)-4-oxobutanoyl]amino]-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosan-9-yl]-N-methylbutanediamide.

Molecular Properties

Compound NameN'-[(1S,2S,3R,4S,7R,9S,10S,11R,12S,13S,14R,15R,18S,20S,21S,22S)-10,21-dimethyl-20-[[4-(methylamino)-4-oxobutanoyl]amino]-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosan-9-yl]-N-methylbutanediamide
PubChem CID98558281
Molecular FormulaC32H46N4O6
Molecular Weight582.74 g/mol
Exact Mass582.34
IUPAC NameN'-[(1S,2S,3R,4S,7R,9S,10S,11R,12S,13S,14R,15R,18S,20S,21S,22S)-10,21-dimethyl-20-[[4-(methylamino)-4-oxobutanoyl]amino]-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosan-9-yl]-N-methylbutanediamide
SMILESCNC(=O)CCC(=O)N[C@H]1O[C@@H]2CC[C@@H]3[C@@H]2[C@@H]2[C@H]4[C@@H]5[C@H]6[C@H]7[C@H](CC[C@@H]7O[C@H](NC(=O)CCC(=O)NC)[C@@]6(C)[C@@H]34)[C@H]5[C@@]21C
InChIInChI=1S/C32H46N4O6/c1-31-25-13-5-7-16-22(13)28-23(25)24-26(32(28,2)30(42-16)36-20(40)12-10-18(38)34-4)14-6-8-15(21(14)27(24)31)41-29(31)35-19(39)11-9-17(37)33-3/h13-16,21-30H,5-12H2,1-4H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)/t13-,14+,15+,16-,21-,22-,23-,24-,25+,26-,27+,28+,29-,30-,31-,32-/m0/s1
InChIKeySWJNZTGFSRJUQQ-XUANQMSGSA-N
XLogP1.54
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.74
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N'-[(1S,2S,3R,4S,7R,9S,10S,11R,12S,13S,14R,15R,18S,20S,21S,22S)-10,21-dimethyl-20-[[4-(methylamino)-4-oxobutanoyl]amino]-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosan-9-yl]-N-methylbutanediamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N'-[(1S,2S,3R,4S,7R,9S,10S,11R,12S,13S,14R,15R,18S,20S,21S,22S)-10,21-dimethyl-20-[[4-(methylamino)-4-oxobutanoyl]amino]-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosan-9-yl]-N-methylbutanediamide?
The IUPAC name of N'-[(1S,2S,3R,4S,7R,9S,10S,11R,12S,13S,14R,15R,18S,20S,21S,22S)-10,21-dimethyl-20-[[4-(methylamino)-4-oxobutanoyl]amino]-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosan-9-yl]-N-methylbutanediamide (CID 98558281) is N'-[(1S,2S,3R,4S,7R,9S,10S,11R,12S,13S,14R,15R,18S,20S,21S,22S)-10,21-dimethyl-20-[[4-(methylamino)-4-oxobutanoyl]amino]-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosan-9-yl]-N-methylbutanediamide.
What is the SMILES notation for N'-[(1S,2S,3R,4S,7R,9S,10S,11R,12S,13S,14R,15R,18S,20S,21S,22S)-10,21-dimethyl-20-[[4-(methylamino)-4-oxobutanoyl]amino]-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosan-9-yl]-N-methylbutanediamide?
The canonical SMILES for N'-[(1S,2S,3R,4S,7R,9S,10S,11R,12S,13S,14R,15R,18S,20S,21S,22S)-10,21-dimethyl-20-[[4-(methylamino)-4-oxobutanoyl]amino]-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosan-9-yl]-N-methylbutanediamide is CNC(=O)CCC(=O)N[C@H]1O[C@@H]2CC[C@@H]3[C@@H]2[C@@H]2[C@H]4[C@@H]5[C@H]6[C@H]7[C@H](CC[C@@H]7O[C@H](NC(=O)CCC(=O)NC)[C@@]6(C)[C@@H]34)[C@H]5[C@@]21C.
What is the InChIKey of N'-[(1S,2S,3R,4S,7R,9S,10S,11R,12S,13S,14R,15R,18S,20S,21S,22S)-10,21-dimethyl-20-[[4-(methylamino)-4-oxobutanoyl]amino]-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosan-9-yl]-N-methylbutanediamide?
The InChIKey is SWJNZTGFSRJUQQ-XUANQMSGSA-N. The full InChI is InChI=1S/C32H46N4O6/c1-31-25-13-5-7-16-22(13)28-23(25)24-26(32(28,2)30(42-16)36-20(40)12-10-18(38)34-4)14-6-8-15(21(14)27(24)31)41-29(31)35-19(39)11-9-17(37)33-3/h13-16,21-30H,5-12H2,1-4H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)/t13-,14+,15+,16-,21-,22-,23-,24-,25+,26-,27+,28+,29-,30-,31-,32-/m0/s1.
What are the key properties of N'-[(1S,2S,3R,4S,7R,9S,10S,11R,12S,13S,14R,15R,18S,20S,21S,22S)-10,21-dimethyl-20-[[4-(methylamino)-4-oxobutanoyl]amino]-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosan-9-yl]-N-methylbutanediamide?
N'-[(1S,2S,3R,4S,7R,9S,10S,11R,12S,13S,14R,15R,18S,20S,21S,22S)-10,21-dimethyl-20-[[4-(methylamino)-4-oxobutanoyl]amino]-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosan-9-yl]-N-methylbutanediamide has a molecular weight of 582.74 g/mol, XLogP of 1.54, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S,2S,3R,4S,7R,9S,10S,11R,12S,13S,14R,15R,18S,20S,21S,22S)-10,21-dimethyl-20-[[4-(methylamino)-4-oxobutanoyl]amino]-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosan-9-yl]-N-methylbutanediamide is sourced from PubChem (CID 98558281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).