N-[(R)-(2-deuterio-1,3-dithian-2-yl)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]acetamide

C17H29NO5S2 — CID 134972675

IUPACN-[(R)-(2-deuterio-1,3-dithian-2-yl)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]acetamide
SMILES[2H]C1([C@H](NC(C)=O)[C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)SCCCS1
InChIInChI=1S/C17H29NO5S2/c1-10(19)18-12(15-24-7-6-8-25-15)14-13(22-17(4,5)23-14)11-9-20-16(2,3)21-11/h11-15H,6-9H2,1-5H3,(H,18,19)/t11-,12-,13-,14-/m1/s1/i15D
InChIKeyBUMWNWGPWGGNSS-RGKKKZQUSA-N
MW392.56 g/mol
LogP2.36
Rot. Bonds4

About N-[(R)-(2-deuterio-1,3-dithian-2-yl)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]acetamide

N-[(R)-(2-deuterio-1,3-dithian-2-yl)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]acetamide (PubChem CID 134972675) has the molecular formula C17H29NO5S2 and a molecular weight of 392.56 g/mol. Its IUPAC name is N-[(R)-(2-deuterio-1,3-dithian-2-yl)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[(R)-(2-deuterio-1,3-dithian-2-yl)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]acetamide
PubChem CID134972675
Molecular FormulaC17H29NO5S2
Molecular Weight392.56 g/mol
Exact Mass392.15
IUPAC NameN-[(R)-(2-deuterio-1,3-dithian-2-yl)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]acetamide
SMILES[2H]C1([C@H](NC(C)=O)[C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)SCCCS1
InChIInChI=1S/C17H29NO5S2/c1-10(19)18-12(15-24-7-6-8-25-15)14-13(22-17(4,5)23-14)11-9-20-16(2,3)21-11/h11-15H,6-9H2,1-5H3,(H,18,19)/t11-,12-,13-,14-/m1/s1/i15D
InChIKeyBUMWNWGPWGGNSS-RGKKKZQUSA-N
XLogP2.36
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.56
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(R)-(2-deuterio-1,3-dithian-2-yl)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]acetamide with MolForge

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Related Compounds

(4R,5S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4R,5R)-5-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 10025155
(2S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 132516469
(1R)-1-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 166449238
sodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
CID 44511294
(1R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypent-4-en-2-one
CID 11044782
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
CID 11223436
(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(4S,5R)-5-[(R)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 134937196
1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethanol
CID 73334090
(5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 12613921
(3aR,5S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 70373210
(6R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 58695068
methyl (4R,5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 156595132

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(2-deuterio-1,3-dithian-2-yl)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]acetamide?
The IUPAC name of N-[(R)-(2-deuterio-1,3-dithian-2-yl)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]acetamide (CID 134972675) is N-[(R)-(2-deuterio-1,3-dithian-2-yl)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]acetamide.
What is the SMILES notation for N-[(R)-(2-deuterio-1,3-dithian-2-yl)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]acetamide?
The canonical SMILES for N-[(R)-(2-deuterio-1,3-dithian-2-yl)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]acetamide is [2H]C1([C@H](NC(C)=O)[C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)SCCCS1.
What is the InChIKey of N-[(R)-(2-deuterio-1,3-dithian-2-yl)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]acetamide?
The InChIKey is BUMWNWGPWGGNSS-RGKKKZQUSA-N. The full InChI is InChI=1S/C17H29NO5S2/c1-10(19)18-12(15-24-7-6-8-25-15)14-13(22-17(4,5)23-14)11-9-20-16(2,3)21-11/h11-15H,6-9H2,1-5H3,(H,18,19)/t11-,12-,13-,14-/m1/s1/i15D.
What are the key properties of N-[(R)-(2-deuterio-1,3-dithian-2-yl)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]acetamide?
N-[(R)-(2-deuterio-1,3-dithian-2-yl)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]acetamide has a molecular weight of 392.56 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(2-deuterio-1,3-dithian-2-yl)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]acetamide is sourced from PubChem (CID 134972675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).