(4S)-5-amino-4-[[3-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid

C17H22N6O5 — CID 134343614

IUPAC(4S)-5-amino-4-[[3-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)NCc1nc([C@@H](N)Cc2ccccc2)no1
InChIInChI=1S/C17H22N6O5/c18-11(8-10-4-2-1-3-5-10)16-22-13(28-23-16)9-20-17(27)21-12(15(19)26)6-7-14(24)25/h1-5,11-12H,6-9,18H2,(H2,19,26)(H,24,25)(H2,20,21,27)/t11-,12-/m0/s1
InChIKeyKCYZMIVMIIFWTP-RYUDHWBXSA-N
MW390.40 g/mol
LogP-0.17
Rot. Bonds10

About (4S)-5-amino-4-[[3-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid

(4S)-5-amino-4-[[3-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid (PubChem CID 134343614) has the molecular formula C17H22N6O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is (4S)-5-amino-4-[[3-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[3-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid
PubChem CID134343614
Molecular FormulaC17H22N6O5
Molecular Weight390.40 g/mol
Exact Mass390.17
IUPAC Name(4S)-5-amino-4-[[3-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)NCc1nc([C@@H](N)Cc2ccccc2)no1
InChIInChI=1S/C17H22N6O5/c18-11(8-10-4-2-1-3-5-10)16-22-13(28-23-16)9-20-17(27)21-12(15(19)26)6-7-14(24)25/h1-5,11-12H,6-9,18H2,(H2,19,26)(H,24,25)(H2,20,21,27)/t11-,12-/m0/s1
InChIKeyKCYZMIVMIIFWTP-RYUDHWBXSA-N
XLogP-0.17
TPSA186.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 5-0.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[3-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[3-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid (CID 134343614) is (4S)-5-amino-4-[[3-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[3-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[3-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid is NC(=O)[C@H](CCC(=O)O)NC(=O)NCc1nc([C@@H](N)Cc2ccccc2)no1.
What is the InChIKey of (4S)-5-amino-4-[[3-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid?
The InChIKey is KCYZMIVMIIFWTP-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H22N6O5/c18-11(8-10-4-2-1-3-5-10)16-22-13(28-23-16)9-20-17(27)21-12(15(19)26)6-7-14(24)25/h1-5,11-12H,6-9,18H2,(H2,19,26)(H,24,25)(H2,20,21,27)/t11-,12-/m0/s1.
What are the key properties of (4S)-5-amino-4-[[3-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[3-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid has a molecular weight of 390.40 g/mol, XLogP of -0.17, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[3-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 134343614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).