(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[4-[(1R)-1-phenylethoxy]phenyl]methylamino]cyclohexene-1-carboxylic acid

C29H38N2O5 — CID 162655038

IUPAC(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[4-[(1R)-1-phenylethoxy]phenyl]methylamino]cyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(O[C@H](C)c3ccccc3)cc2)[C@H]1NC(C)=O
InChIInChI=1S/C29H38N2O5/c1-5-24(6-2)36-27-17-23(29(33)34)16-26(28(27)31-20(4)32)30-18-21-12-14-25(15-13-21)35-19(3)22-10-8-7-9-11-22/h7-15,17,19,24,26-28,30H,5-6,16,18H2,1-4H3,(H,31,32)(H,33,34)/t19-,26+,27-,28-/m1/s1
InChIKeyGVXIAYYNBTZRRS-WIWHYGFKSA-N
MW494.63 g/mol
LogP4.78
Rot. Bonds12

About (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[4-[(1R)-1-phenylethoxy]phenyl]methylamino]cyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[4-[(1R)-1-phenylethoxy]phenyl]methylamino]cyclohexene-1-carboxylic acid (PubChem CID 162655038) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[4-[(1R)-1-phenylethoxy]phenyl]methylamino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[4-[(1R)-1-phenylethoxy]phenyl]methylamino]cyclohexene-1-carboxylic acid
PubChem CID162655038
Molecular FormulaC29H38N2O5
Molecular Weight494.63 g/mol
Exact Mass494.28
IUPAC Name(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[4-[(1R)-1-phenylethoxy]phenyl]methylamino]cyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(O[C@H](C)c3ccccc3)cc2)[C@H]1NC(C)=O
InChIInChI=1S/C29H38N2O5/c1-5-24(6-2)36-27-17-23(29(33)34)16-26(28(27)31-20(4)32)30-18-21-12-14-25(15-13-21)35-19(3)22-10-8-7-9-11-22/h7-15,17,19,24,26-28,30H,5-6,16,18H2,1-4H3,(H,31,32)(H,33,34)/t19-,26+,27-,28-/m1/s1
InChIKeyGVXIAYYNBTZRRS-WIWHYGFKSA-N
XLogP4.78
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[4-[(1R)-1-phenylethoxy]phenyl]methylamino]cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[4-[(1R)-1-phenylethoxy]phenyl]methylamino]cyclohexene-1-carboxylic acid (CID 162655038) is (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[4-[(1R)-1-phenylethoxy]phenyl]methylamino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[4-[(1R)-1-phenylethoxy]phenyl]methylamino]cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[4-[(1R)-1-phenylethoxy]phenyl]methylamino]cyclohexene-1-carboxylic acid is CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(O[C@H](C)c3ccccc3)cc2)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[4-[(1R)-1-phenylethoxy]phenyl]methylamino]cyclohexene-1-carboxylic acid?
The InChIKey is GVXIAYYNBTZRRS-WIWHYGFKSA-N. The full InChI is InChI=1S/C29H38N2O5/c1-5-24(6-2)36-27-17-23(29(33)34)16-26(28(27)31-20(4)32)30-18-21-12-14-25(15-13-21)35-19(3)22-10-8-7-9-11-22/h7-15,17,19,24,26-28,30H,5-6,16,18H2,1-4H3,(H,31,32)(H,33,34)/t19-,26+,27-,28-/m1/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[4-[(1R)-1-phenylethoxy]phenyl]methylamino]cyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[4-[(1R)-1-phenylethoxy]phenyl]methylamino]cyclohexene-1-carboxylic acid has a molecular weight of 494.63 g/mol, XLogP of 4.78, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[4-[(1R)-1-phenylethoxy]phenyl]methylamino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 162655038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).