1-[2-[(1R,3R)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl-phenylmethoxycarbonylamino]cyclopentane-1-carboxylic acid

C34H42N2O6 — CID 69243619

IUPAC1-[2-[(1R,3R)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl-phenylmethoxycarbonylamino]cyclopentane-1-carboxylic acid
SMILESCc1cccc(-c2nc(CO[C@@H]3CCC[C@H](CCN(C(=O)OCc4ccccc4)C4(C(=O)O)CCCC4)C3)c(C)o2)c1
InChIInChI=1S/C34H42N2O6/c1-24-10-8-14-28(20-24)31-35-30(25(2)42-31)23-40-29-15-9-13-26(21-29)16-19-36(34(32(37)38)17-6-7-18-34)33(39)41-22-27-11-4-3-5-12-27/h3-5,8,10-12,14,20,26,29H,6-7,9,13,15-19,21-23H2,1-2H3,(H,37,38)/t26-,29-/m1/s1
InChIKeyQTFJFAZLKXSFSA-GGXMVOPNSA-N
MW574.72 g/mol
LogP7.46
Rot. Bonds11

About 1-[2-[(1R,3R)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl-phenylmethoxycarbonylamino]cyclopentane-1-carboxylic acid

1-[2-[(1R,3R)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl-phenylmethoxycarbonylamino]cyclopentane-1-carboxylic acid (PubChem CID 69243619) has the molecular formula C34H42N2O6 and a molecular weight of 574.72 g/mol. Its IUPAC name is 1-[2-[(1R,3R)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl-phenylmethoxycarbonylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1R,3R)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl-phenylmethoxycarbonylamino]cyclopentane-1-carboxylic acid
PubChem CID69243619
Molecular FormulaC34H42N2O6
Molecular Weight574.72 g/mol
Exact Mass574.30
IUPAC Name1-[2-[(1R,3R)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl-phenylmethoxycarbonylamino]cyclopentane-1-carboxylic acid
SMILESCc1cccc(-c2nc(CO[C@@H]3CCC[C@H](CCN(C(=O)OCc4ccccc4)C4(C(=O)O)CCCC4)C3)c(C)o2)c1
InChIInChI=1S/C34H42N2O6/c1-24-10-8-14-28(20-24)31-35-30(25(2)42-31)23-40-29-15-9-13-26(21-29)16-19-36(34(32(37)38)17-6-7-18-34)33(39)41-22-27-11-4-3-5-12-27/h3-5,8,10-12,14,20,26,29H,6-7,9,13,15-19,21-23H2,1-2H3,(H,37,38)/t26-,29-/m1/s1
InChIKeyQTFJFAZLKXSFSA-GGXMVOPNSA-N
XLogP7.46
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3R)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl-phenylmethoxycarbonylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-[(1R,3R)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl-phenylmethoxycarbonylamino]cyclopentane-1-carboxylic acid (CID 69243619) is 1-[2-[(1R,3R)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl-phenylmethoxycarbonylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(1R,3R)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl-phenylmethoxycarbonylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-[(1R,3R)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl-phenylmethoxycarbonylamino]cyclopentane-1-carboxylic acid is Cc1cccc(-c2nc(CO[C@@H]3CCC[C@H](CCN(C(=O)OCc4ccccc4)C4(C(=O)O)CCCC4)C3)c(C)o2)c1.
What is the InChIKey of 1-[2-[(1R,3R)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl-phenylmethoxycarbonylamino]cyclopentane-1-carboxylic acid?
The InChIKey is QTFJFAZLKXSFSA-GGXMVOPNSA-N. The full InChI is InChI=1S/C34H42N2O6/c1-24-10-8-14-28(20-24)31-35-30(25(2)42-31)23-40-29-15-9-13-26(21-29)16-19-36(34(32(37)38)17-6-7-18-34)33(39)41-22-27-11-4-3-5-12-27/h3-5,8,10-12,14,20,26,29H,6-7,9,13,15-19,21-23H2,1-2H3,(H,37,38)/t26-,29-/m1/s1.
What are the key properties of 1-[2-[(1R,3R)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl-phenylmethoxycarbonylamino]cyclopentane-1-carboxylic acid?
1-[2-[(1R,3R)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl-phenylmethoxycarbonylamino]cyclopentane-1-carboxylic acid has a molecular weight of 574.72 g/mol, XLogP of 7.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3R)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl-phenylmethoxycarbonylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 69243619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).