(2S,5S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methyl-6-methylsulfanyloxan-2-yl]propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide

C24H43N5O5S — CID 143231152

IUPAC(2S,5S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methyl-6-methylsulfanyloxan-2-yl]propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide
SMILESCC[C@@H](NC(=O)[C@@H]1CC[C@H](CCCn2cc(COC)nn2)CCN1)[C@H]1O[C@H](SC)[C@H](O)[C@@H](C)[C@H]1O
InChIInChI=1S/C24H43N5O5S/c1-5-18(22-20(30)15(2)21(31)24(34-22)35-4)26-23(32)19-9-8-16(10-11-25-19)7-6-12-29-13-17(14-33-3)27-28-29/h13,15-16,18-22,24-25,30-31H,5-12,14H2,1-4H3,(H,26,32)/t15-,16-,18+,19-,20+,21+,22+,24+/m0/s1
InChIKeyBFRNFCKSYNPFOX-HJHRFXEXSA-N
MW513.71 g/mol
LogP1.30
Rot. Bonds11

About (2S,5S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methyl-6-methylsulfanyloxan-2-yl]propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide

(2S,5S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methyl-6-methylsulfanyloxan-2-yl]propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide (PubChem CID 143231152) has the molecular formula C24H43N5O5S and a molecular weight of 513.71 g/mol. Its IUPAC name is (2S,5S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methyl-6-methylsulfanyloxan-2-yl]propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methyl-6-methylsulfanyloxan-2-yl]propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide
PubChem CID143231152
Molecular FormulaC24H43N5O5S
Molecular Weight513.71 g/mol
Exact Mass513.30
IUPAC Name(2S,5S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methyl-6-methylsulfanyloxan-2-yl]propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide
SMILESCC[C@@H](NC(=O)[C@@H]1CC[C@H](CCCn2cc(COC)nn2)CCN1)[C@H]1O[C@H](SC)[C@H](O)[C@@H](C)[C@H]1O
InChIInChI=1S/C24H43N5O5S/c1-5-18(22-20(30)15(2)21(31)24(34-22)35-4)26-23(32)19-9-8-16(10-11-25-19)7-6-12-29-13-17(14-33-3)27-28-29/h13,15-16,18-22,24-25,30-31H,5-12,14H2,1-4H3,(H,26,32)/t15-,16-,18+,19-,20+,21+,22+,24+/m0/s1
InChIKeyBFRNFCKSYNPFOX-HJHRFXEXSA-N
XLogP1.30
TPSA130.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.71
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,5S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methyl-6-methylsulfanyloxan-2-yl]propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide with MolForge

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Related Compounds

(2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propyltriazol-1-yl)propyl]azepane-2-carboxamide
CID 58667956
(2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide
CID 58667958
(2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-ethyltriazol-1-yl)propyl]azepane-2-carboxamide
CID 58667989
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide
CID 59699525
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-propyltriazol-1-yl)propyl]azepane-2-carboxamide
CID 73005481
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide
CID 73032114
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide
CID 73034507
(2S,4R)-N-[(1R,2S)-2-[4-(aminomethyl)triazol-1-yl]-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CID 137489752
(2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4R,6R)-3,4-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide
CID 143231090
2-chloropropane;5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide
CID 143231111
N-[3-chloro-1-(3,5-dihydroxy-6-methylsulfanyloxan-2-yl)butyl]-5-[3-(4-methyltriazol-1-yl)propyl]azepane-2-carboxamide
CID 143231167
(2S,5S)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide
CID 147534495

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methyl-6-methylsulfanyloxan-2-yl]propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide?
The IUPAC name of (2S,5S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methyl-6-methylsulfanyloxan-2-yl]propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide (CID 143231152) is (2S,5S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methyl-6-methylsulfanyloxan-2-yl]propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide.
What is the SMILES notation for (2S,5S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methyl-6-methylsulfanyloxan-2-yl]propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide?
The canonical SMILES for (2S,5S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methyl-6-methylsulfanyloxan-2-yl]propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide is CC[C@@H](NC(=O)[C@@H]1CC[C@H](CCCn2cc(COC)nn2)CCN1)[C@H]1O[C@H](SC)[C@H](O)[C@@H](C)[C@H]1O.
What is the InChIKey of (2S,5S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methyl-6-methylsulfanyloxan-2-yl]propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide?
The InChIKey is BFRNFCKSYNPFOX-HJHRFXEXSA-N. The full InChI is InChI=1S/C24H43N5O5S/c1-5-18(22-20(30)15(2)21(31)24(34-22)35-4)26-23(32)19-9-8-16(10-11-25-19)7-6-12-29-13-17(14-33-3)27-28-29/h13,15-16,18-22,24-25,30-31H,5-12,14H2,1-4H3,(H,26,32)/t15-,16-,18+,19-,20+,21+,22+,24+/m0/s1.
What are the key properties of (2S,5S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methyl-6-methylsulfanyloxan-2-yl]propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide?
(2S,5S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methyl-6-methylsulfanyloxan-2-yl]propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide has a molecular weight of 513.71 g/mol, XLogP of 1.30, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methyl-6-methylsulfanyloxan-2-yl]propyl]-5-[3-[4-(methoxymethyl)triazol-1-yl]propyl]azepane-2-carboxamide is sourced from PubChem (CID 143231152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).