(2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid

C22H28N4O7 — CID 54586624

IUPAC(2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid
SMILESCOCC[C@H](NC1(C(=O)N[C@@H](Cc2nnc(-c3ccccc3)o2)C(=O)O)CCCC1)C(=O)O
InChIInChI=1S/C22H28N4O7/c1-32-12-9-15(19(27)28)24-22(10-5-6-11-22)21(31)23-16(20(29)30)13-17-25-26-18(33-17)14-7-3-2-4-8-14/h2-4,7-8,15-16,24H,5-6,9-13H2,1H3,(H,23,31)(H,27,28)(H,29,30)/t15-,16-/m0/s1
InChIKeyCPPOMHFNVGKBRD-HOTGVXAUSA-N
MW460.49 g/mol
LogP1.24
Rot. Bonds12

About (2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid

(2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid (PubChem CID 54586624) has the molecular formula C22H28N4O7 and a molecular weight of 460.49 g/mol. Its IUPAC name is (2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid
PubChem CID54586624
Molecular FormulaC22H28N4O7
Molecular Weight460.49 g/mol
Exact Mass460.20
IUPAC Name(2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid
SMILESCOCC[C@H](NC1(C(=O)N[C@@H](Cc2nnc(-c3ccccc3)o2)C(=O)O)CCCC1)C(=O)O
InChIInChI=1S/C22H28N4O7/c1-32-12-9-15(19(27)28)24-22(10-5-6-11-22)21(31)23-16(20(29)30)13-17-25-26-18(33-17)14-7-3-2-4-8-14/h2-4,7-8,15-16,24H,5-6,9-13H2,1H3,(H,23,31)(H,27,28)(H,29,30)/t15-,16-/m0/s1
InChIKeyCPPOMHFNVGKBRD-HOTGVXAUSA-N
XLogP1.24
TPSA163.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid?
The IUPAC name of (2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid (CID 54586624) is (2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid.
What is the SMILES notation for (2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid?
The canonical SMILES for (2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid is COCC[C@H](NC1(C(=O)N[C@@H](Cc2nnc(-c3ccccc3)o2)C(=O)O)CCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid?
The InChIKey is CPPOMHFNVGKBRD-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H28N4O7/c1-32-12-9-15(19(27)28)24-22(10-5-6-11-22)21(31)23-16(20(29)30)13-17-25-26-18(33-17)14-7-3-2-4-8-14/h2-4,7-8,15-16,24H,5-6,9-13H2,1H3,(H,23,31)(H,27,28)(H,29,30)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid?
(2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid has a molecular weight of 460.49 g/mol, XLogP of 1.24, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]-4-methoxybutanoic acid is sourced from PubChem (CID 54586624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).