(2S,5S,6S)-2-[(S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid

C17H28N2O9 — CID 134865982

IUPAC(2S,5S,6S)-2-[(S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
SMILESCO[C@@H]1O[C@H]([C@@H](O)[C@H]2C(=O)N(C)[C@H](C(=O)O)[C@@H](O)CN2C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H28N2O9/c1-17(2)27-12-11(26-16(25-5)13(12)28-17)10(21)9-14(22)19(4)8(15(23)24)7(20)6-18(9)3/h7-13,16,20-21H,6H2,1-5H3,(H,23,24)/t7-,8-,9-,10-,11+,12+,13+,16+/m0/s1
InChIKeyPGQWGSOYXZUDJW-QVSTWIJZSA-N
MW404.42 g/mol
LogP-2.17
Rot. Bonds4

About (2S,5S,6S)-2-[(S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid

(2S,5S,6S)-2-[(S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid (PubChem CID 134865982) has the molecular formula C17H28N2O9 and a molecular weight of 404.42 g/mol. Its IUPAC name is (2S,5S,6S)-2-[(S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid.

Molecular Properties

Compound Name(2S,5S,6S)-2-[(S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
PubChem CID134865982
Molecular FormulaC17H28N2O9
Molecular Weight404.42 g/mol
Exact Mass404.18
IUPAC Name(2S,5S,6S)-2-[(S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
SMILESCO[C@@H]1O[C@H]([C@@H](O)[C@H]2C(=O)N(C)[C@H](C(=O)O)[C@@H](O)CN2C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H28N2O9/c1-17(2)27-12-11(26-16(25-5)13(12)28-17)10(21)9-14(22)19(4)8(15(23)24)7(20)6-18(9)3/h7-13,16,20-21H,6H2,1-5H3,(H,23,24)/t7-,8-,9-,10-,11+,12+,13+,16+/m0/s1
InChIKeyPGQWGSOYXZUDJW-QVSTWIJZSA-N
XLogP-2.17
TPSA138.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 5-2.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,5S,6S)-2-[(S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,6S)-2-[(S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid?
The IUPAC name of (2S,5S,6S)-2-[(S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid (CID 134865982) is (2S,5S,6S)-2-[(S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid.
What is the SMILES notation for (2S,5S,6S)-2-[(S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid?
The canonical SMILES for (2S,5S,6S)-2-[(S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid is CO[C@@H]1O[C@H]([C@@H](O)[C@H]2C(=O)N(C)[C@H](C(=O)O)[C@@H](O)CN2C)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (2S,5S,6S)-2-[(S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid?
The InChIKey is PGQWGSOYXZUDJW-QVSTWIJZSA-N. The full InChI is InChI=1S/C17H28N2O9/c1-17(2)27-12-11(26-16(25-5)13(12)28-17)10(21)9-14(22)19(4)8(15(23)24)7(20)6-18(9)3/h7-13,16,20-21H,6H2,1-5H3,(H,23,24)/t7-,8-,9-,10-,11+,12+,13+,16+/m0/s1.
What are the key properties of (2S,5S,6S)-2-[(S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid?
(2S,5S,6S)-2-[(S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid has a molecular weight of 404.42 g/mol, XLogP of -2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6S)-2-[(S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid is sourced from PubChem (CID 134865982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).