(3R,4R,5S)-4-acetamido-3-propan-2-yloxy-5-prop-2-enylcyclohexene-1-carboxylic acid;azane;N-[(1R,2R,6S)-4-methyl-2-propan-2-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide;hydrate

C30H53N3O7 — CID 157215485

IUPAC(3R,4R,5S)-4-acetamido-3-propan-2-yloxy-5-prop-2-enylcyclohexene-1-carboxylic acid;azane;N-[(1R,2R,6S)-4-methyl-2-propan-2-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide;hydrate
SMILESC=CC[C@H]1CC(C(=O)O)=C[C@@H](OC(C)C)[C@@H]1NC(C)=O.C=CC[C@H]1CC(C)=C[C@@H](OC(C)C)[C@@H]1NC(C)=O.N.O
InChIInChI=1S/C15H23NO4.C15H25NO2.H3N.H2O/c1-5-6-11-7-12(15(18)19)8-13(20-9(2)3)14(11)16-10(4)17;1-6-7-13-8-11(4)9-14(18-10(2)3)15(13)16-12(5)17;;/h5,8-9,11,13-14H,1,6-7H2,2-4H3,(H,16,17)(H,18,19);6,9-10,13-15H,1,7-8H2,2-5H3,(H,16,17);1H3;1H2/t11-,13+,14+;13-,14+,15+;;/m00../s1
InChIKeyAWQWCHKNMSWNRC-FCBMUFJYSA-N
MW567.77 g/mol
LogP4.06
Rot. Bonds11

About (3R,4R,5S)-4-acetamido-3-propan-2-yloxy-5-prop-2-enylcyclohexene-1-carboxylic acid;azane;N-[(1R,2R,6S)-4-methyl-2-propan-2-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide;hydrate

(3R,4R,5S)-4-acetamido-3-propan-2-yloxy-5-prop-2-enylcyclohexene-1-carboxylic acid;azane;N-[(1R,2R,6S)-4-methyl-2-propan-2-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide;hydrate (PubChem CID 157215485) has the molecular formula C30H53N3O7 and a molecular weight of 567.77 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-3-propan-2-yloxy-5-prop-2-enylcyclohexene-1-carboxylic acid;azane;N-[(1R,2R,6S)-4-methyl-2-propan-2-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide;hydrate.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-3-propan-2-yloxy-5-prop-2-enylcyclohexene-1-carboxylic acid;azane;N-[(1R,2R,6S)-4-methyl-2-propan-2-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide;hydrate
PubChem CID157215485
Molecular FormulaC30H53N3O7
Molecular Weight567.77 g/mol
Exact Mass567.39
IUPAC Name(3R,4R,5S)-4-acetamido-3-propan-2-yloxy-5-prop-2-enylcyclohexene-1-carboxylic acid;azane;N-[(1R,2R,6S)-4-methyl-2-propan-2-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide;hydrate
SMILESC=CC[C@H]1CC(C(=O)O)=C[C@@H](OC(C)C)[C@@H]1NC(C)=O.C=CC[C@H]1CC(C)=C[C@@H](OC(C)C)[C@@H]1NC(C)=O.N.O
InChIInChI=1S/C15H23NO4.C15H25NO2.H3N.H2O/c1-5-6-11-7-12(15(18)19)8-13(20-9(2)3)14(11)16-10(4)17;1-6-7-13-8-11(4)9-14(18-10(2)3)15(13)16-12(5)17;;/h5,8-9,11,13-14H,1,6-7H2,2-4H3,(H,16,17)(H,18,19);6,9-10,13-15H,1,7-8H2,2-5H3,(H,16,17);1H3;1H2/t11-,13+,14+;13-,14+,15+;;/m00../s1
InChIKeyAWQWCHKNMSWNRC-FCBMUFJYSA-N
XLogP4.06
TPSA180.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.77
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,4R,5S)-4-acetamido-3-propan-2-yloxy-5-prop-2-enylcyclohexene-1-carboxylic acid;azane;N-[(1R,2R,6S)-4-methyl-2-propan-2-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide;hydrate with MolForge

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Related Compounds

N-[(1R,2S,6R)-4-methyl-6-propan-2-yloxy-2-prop-2-enylcyclohex-3-en-1-yl]acetamide
CID 59076521
CID 90724179
CID 90724179
2-[(1R,5R,6R)-6-acetamido-3-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]acetic acid
CID 59076477
(3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 162644157
(3R,4S)-4-acetamido-5-oxo-3-propan-2-yloxycyclohexene-1-carboxylic acid
CID 70020168
5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid
CID 71434284
(3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid
CID 169445096
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pent-1-en-3-yloxycyclohexene-1-carboxylate
CID 170455201
(3R,4R,5S)-4-acetamido-5-[(2-methylpropylamino)carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 164616658
ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;formic acid
CID 175155006
(3R,4R,5S)-4-acetamido-5-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid
CID 506113

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-3-propan-2-yloxy-5-prop-2-enylcyclohexene-1-carboxylic acid;azane;N-[(1R,2R,6S)-4-methyl-2-propan-2-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide;hydrate?
The IUPAC name of (3R,4R,5S)-4-acetamido-3-propan-2-yloxy-5-prop-2-enylcyclohexene-1-carboxylic acid;azane;N-[(1R,2R,6S)-4-methyl-2-propan-2-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide;hydrate (CID 157215485) is (3R,4R,5S)-4-acetamido-3-propan-2-yloxy-5-prop-2-enylcyclohexene-1-carboxylic acid;azane;N-[(1R,2R,6S)-4-methyl-2-propan-2-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide;hydrate.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-3-propan-2-yloxy-5-prop-2-enylcyclohexene-1-carboxylic acid;azane;N-[(1R,2R,6S)-4-methyl-2-propan-2-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide;hydrate?
The canonical SMILES for (3R,4R,5S)-4-acetamido-3-propan-2-yloxy-5-prop-2-enylcyclohexene-1-carboxylic acid;azane;N-[(1R,2R,6S)-4-methyl-2-propan-2-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide;hydrate is C=CC[C@H]1CC(C(=O)O)=C[C@@H](OC(C)C)[C@@H]1NC(C)=O.C=CC[C@H]1CC(C)=C[C@@H](OC(C)C)[C@@H]1NC(C)=O.N.O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-3-propan-2-yloxy-5-prop-2-enylcyclohexene-1-carboxylic acid;azane;N-[(1R,2R,6S)-4-methyl-2-propan-2-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide;hydrate?
The InChIKey is AWQWCHKNMSWNRC-FCBMUFJYSA-N. The full InChI is InChI=1S/C15H23NO4.C15H25NO2.H3N.H2O/c1-5-6-11-7-12(15(18)19)8-13(20-9(2)3)14(11)16-10(4)17;1-6-7-13-8-11(4)9-14(18-10(2)3)15(13)16-12(5)17;;/h5,8-9,11,13-14H,1,6-7H2,2-4H3,(H,16,17)(H,18,19);6,9-10,13-15H,1,7-8H2,2-5H3,(H,16,17);1H3;1H2/t11-,13+,14+;13-,14+,15+;;/m00../s1.
What are the key properties of (3R,4R,5S)-4-acetamido-3-propan-2-yloxy-5-prop-2-enylcyclohexene-1-carboxylic acid;azane;N-[(1R,2R,6S)-4-methyl-2-propan-2-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide;hydrate?
(3R,4R,5S)-4-acetamido-3-propan-2-yloxy-5-prop-2-enylcyclohexene-1-carboxylic acid;azane;N-[(1R,2R,6S)-4-methyl-2-propan-2-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide;hydrate has a molecular weight of 567.77 g/mol, XLogP of 4.06, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-3-propan-2-yloxy-5-prop-2-enylcyclohexene-1-carboxylic acid;azane;N-[(1R,2R,6S)-4-methyl-2-propan-2-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide;hydrate is sourced from PubChem (CID 157215485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).