(2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]pentanoic acid

C23H29N3O6 — CID 54585610

IUPAC(2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]pentanoic acid
SMILESCCC[C@H](NC1(C(=O)N[C@@H](Cc2ncc(-c3ccccc3)o2)C(=O)O)CCCC1)C(=O)O
InChIInChI=1S/C23H29N3O6/c1-2-8-16(20(27)28)26-23(11-6-7-12-23)22(31)25-17(21(29)30)13-19-24-14-18(32-19)15-9-4-3-5-10-15/h3-5,9-10,14,16-17,26H,2,6-8,11-13H2,1H3,(H,25,31)(H,27,28)(H,29,30)/t16-,17-/m0/s1
InChIKeyDQULGQNMFILGNZ-IRXDYDNUSA-N
MW443.50 g/mol
LogP2.61
Rot. Bonds11

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

(2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]pentanoic acid (PubChem CID 54585610) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is (2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]pentanoic acid
PubChem CID54585610
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Name(2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]pentanoic acid
SMILESCCC[C@H](NC1(C(=O)N[C@@H](Cc2ncc(-c3ccccc3)o2)C(=O)O)CCCC1)C(=O)O
InChIInChI=1S/C23H29N3O6/c1-2-8-16(20(27)28)26-23(11-6-7-12-23)22(31)25-17(21(29)30)13-19-24-14-18(32-19)15-9-4-3-5-10-15/h3-5,9-10,14,16-17,26H,2,6-8,11-13H2,1H3,(H,25,31)(H,27,28)(H,29,30)/t16-,17-/m0/s1
InChIKeyDQULGQNMFILGNZ-IRXDYDNUSA-N
XLogP2.61
TPSA141.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]pentanoic acid (CID 54585610) is (2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]pentanoic acid is CCC[C@H](NC1(C(=O)N[C@@H](Cc2ncc(-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-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]pentanoic acid?
The InChIKey is DQULGQNMFILGNZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-2-8-16(20(27)28)26-23(11-6-7-12-23)22(31)25-17(21(29)30)13-19-24-14-18(32-19)15-9-4-3-5-10-15/h3-5,9-10,14,16-17,26H,2,6-8,11-13H2,1H3,(H,25,31)(H,27,28)(H,29,30)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]pentanoic acid?
(2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]pentanoic acid has a molecular weight of 443.50 g/mol, XLogP of 2.61, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[[(1S)-1-carboxy-2-(5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl]cyclopentyl]amino]pentanoic acid is sourced from PubChem (CID 54585610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).