N-[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]-3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanamide

C22H36N2O10 — CID 58595755

IUPACN-[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]-3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanamide
SMILESCO[C@@H]1[C@H]2OC(C)O[C@H]2O[C@H]1C(N)CC(=O)NC(CC(C)=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C22H36N2O10/c1-9(25)7-12(15-17(28-6)19-21(32-15)34-22(3,4)33-19)24-13(26)8-11(23)14-16(27-5)18-20(31-14)30-10(2)29-18/h10-12,14-21H,7-8,23H2,1-6H3,(H,24,26)/t10?,11?,12?,14-,15-,16-,17-,18+,19+,20-,21+/m0/s1
InChIKeyDWEDRDIPXLBBJO-NHGRKLCYSA-N
MW488.53 g/mol
LogP-0.44
Rot. Bonds9

About N-[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]-3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanamide

N-[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]-3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanamide (PubChem CID 58595755) has the molecular formula C22H36N2O10 and a molecular weight of 488.53 g/mol. Its IUPAC name is N-[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]-3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanamide.

Molecular Properties

Compound NameN-[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]-3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanamide
PubChem CID58595755
Molecular FormulaC22H36N2O10
Molecular Weight488.53 g/mol
Exact Mass488.24
IUPAC NameN-[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]-3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanamide
SMILESCO[C@@H]1[C@H]2OC(C)O[C@H]2O[C@H]1C(N)CC(=O)NC(CC(C)=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C22H36N2O10/c1-9(25)7-12(15-17(28-6)19-21(32-15)34-22(3,4)33-19)24-13(26)8-11(23)14-16(27-5)18-20(31-14)30-10(2)29-18/h10-12,14-21H,7-8,23H2,1-6H3,(H,24,26)/t10?,11?,12?,14-,15-,16-,17-,18+,19+,20-,21+/m0/s1
InChIKeyDWEDRDIPXLBBJO-NHGRKLCYSA-N
XLogP-0.44
TPSA146.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]-3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanamide with MolForge

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Related Compounds

methyl 3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 11788094
methyl 3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate;2,2,2-trifluoroacetic acid
CID 11788093
tert-butyl N-[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamate
CID 58595748
tert-butyl N-[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]amino]-3-oxopropyl]carbamate
CID 58595759
methyl 3-amino-3-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate
CID 23599628
methyl (3R)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 71489561
3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 11410880
(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 122404371
methyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 122404369
ethyl 3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(E)-4-oxopent-2-en-2-yl]amino]propanoate
CID 101260128
methyl 2-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetate
CID 139251170
methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-aminobutanoate;2,2,2-trifluoroacetic acid
CID 139251175

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]-3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanamide?
The IUPAC name of N-[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]-3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanamide (CID 58595755) is N-[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]-3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanamide.
What is the SMILES notation for N-[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]-3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanamide?
The canonical SMILES for N-[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]-3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanamide is CO[C@@H]1[C@H]2OC(C)O[C@H]2O[C@H]1C(N)CC(=O)NC(CC(C)=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.
What is the InChIKey of N-[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]-3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanamide?
The InChIKey is DWEDRDIPXLBBJO-NHGRKLCYSA-N. The full InChI is InChI=1S/C22H36N2O10/c1-9(25)7-12(15-17(28-6)19-21(32-15)34-22(3,4)33-19)24-13(26)8-11(23)14-16(27-5)18-20(31-14)30-10(2)29-18/h10-12,14-21H,7-8,23H2,1-6H3,(H,24,26)/t10?,11?,12?,14-,15-,16-,17-,18+,19+,20-,21+/m0/s1.
What are the key properties of N-[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]-3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanamide?
N-[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]-3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanamide has a molecular weight of 488.53 g/mol, XLogP of -0.44, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]-3-[(3aR,5S,6S,6aR)-6-methoxy-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanamide is sourced from PubChem (CID 58595755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).