(2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid

C27H39NO7 — CID 58633539

IUPAC(2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
SMILESC=CCOC(=O)C[C@@H](COCc1cccc(OC)c1)NC(=O)C1(C[C@@H](CCC)C(=O)O)CCCC1
InChIInChI=1S/C27H39NO7/c1-4-9-21(25(30)31)17-27(12-6-7-13-27)26(32)28-22(16-24(29)35-14-5-2)19-34-18-20-10-8-11-23(15-20)33-3/h5,8,10-11,15,21-22H,2,4,6-7,9,12-14,16-19H2,1,3H3,(H,28,32)(H,30,31)/t21-,22+/m1/s1
InChIKeyCETFWRKWTXTDNO-YADHBBJMSA-N
MW489.61 g/mol
LogP4.27
Rot. Bonds16

About (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid

(2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid (PubChem CID 58633539) has the molecular formula C27H39NO7 and a molecular weight of 489.61 g/mol. Its IUPAC name is (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
PubChem CID58633539
Molecular FormulaC27H39NO7
Molecular Weight489.61 g/mol
Exact Mass489.27
IUPAC Name(2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
SMILESC=CCOC(=O)C[C@@H](COCc1cccc(OC)c1)NC(=O)C1(C[C@@H](CCC)C(=O)O)CCCC1
InChIInChI=1S/C27H39NO7/c1-4-9-21(25(30)31)17-27(12-6-7-13-27)26(32)28-22(16-24(29)35-14-5-2)19-34-18-20-10-8-11-23(15-20)33-3/h5,8,10-11,15,21-22H,2,4,6-7,9,12-14,16-19H2,1,3H3,(H,28,32)(H,30,31)/t21-,22+/m1/s1
InChIKeyCETFWRKWTXTDNO-YADHBBJMSA-N
XLogP4.27
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid with MolForge

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Related Compounds

ethyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 58633529
tert-butyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 58633507
tert-butyl 2-[[1-[[1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 23573856
(2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-fluorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 58633481
ethyl 2-[[1-[[1-[(4-chlorophenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoate
CID 23573848
(2R)-2-[(1-phenylmethoxycarbonylcyclopentyl)methyl]pentanoic acid
CID 59892210
methyl 3-[(3-methoxyphenyl)methoxy]-2-methylpropanoate
CID 43537941
4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid
CID 22145562
2-acetamido-3-[(3-methoxyphenyl)methoxy]propanoic acid
CID 65443170
N-(1-aminohexan-2-yl)-1-(3-methoxyphenyl)cyclopentane-1-carboxamide
CID 119666253
(2S)-3-cyclohexyl-2-[(3-methoxyphenyl)methoxycarbonylamino]propanoic acid
CID 23383098
(2R)-2-[[1-[[(2S)-3-ethoxy-3-oxo-2-phenylmethoxypropyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
CID 18659104

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid?
The IUPAC name of (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid (CID 58633539) is (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid.
What is the SMILES notation for (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid?
The canonical SMILES for (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid is C=CCOC(=O)C[C@@H](COCc1cccc(OC)c1)NC(=O)C1(C[C@@H](CCC)C(=O)O)CCCC1.
What is the InChIKey of (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid?
The InChIKey is CETFWRKWTXTDNO-YADHBBJMSA-N. The full InChI is InChI=1S/C27H39NO7/c1-4-9-21(25(30)31)17-27(12-6-7-13-27)26(32)28-22(16-24(29)35-14-5-2)19-34-18-20-10-8-11-23(15-20)33-3/h5,8,10-11,15,21-22H,2,4,6-7,9,12-14,16-19H2,1,3H3,(H,28,32)(H,30,31)/t21-,22+/m1/s1.
What are the key properties of (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid?
(2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid has a molecular weight of 489.61 g/mol, XLogP of 4.27, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid is sourced from PubChem (CID 58633539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).