(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid

C16H29N7O5 — CID 122541685

IUPAC(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nc([C@@H](N)CCCCN)no1)C(=O)O
InChIInChI=1S/C16H29N7O5/c1-8(2)12(15(25)26)21-16(27)20-10(7-11(19)24)14-22-13(23-28-14)9(18)5-3-4-6-17/h8-10,12H,3-7,17-18H2,1-2H3,(H2,19,24)(H,25,26)(H2,20,21,27)/t9-,10-,12-/m0/s1
InChIKeyDEKRCXQVXGTALS-NHCYSSNCSA-N
MW399.45 g/mol
LogP-0.48
Rot. Bonds12

About (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid

(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid (PubChem CID 122541685) has the molecular formula C16H29N7O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid
PubChem CID122541685
Molecular FormulaC16H29N7O5
Molecular Weight399.45 g/mol
Exact Mass399.22
IUPAC Name(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nc([C@@H](N)CCCCN)no1)C(=O)O
InChIInChI=1S/C16H29N7O5/c1-8(2)12(15(25)26)21-16(27)20-10(7-11(19)24)14-22-13(23-28-14)9(18)5-3-4-6-17/h8-10,12H,3-7,17-18H2,1-2H3,(H2,19,24)(H,25,26)(H2,20,21,27)/t9-,10-,12-/m0/s1
InChIKeyDEKRCXQVXGTALS-NHCYSSNCSA-N
XLogP-0.48
TPSA212.48 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 5-0.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid (CID 122541685) is (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nc([C@@H](N)CCCCN)no1)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid?
The InChIKey is DEKRCXQVXGTALS-NHCYSSNCSA-N. The full InChI is InChI=1S/C16H29N7O5/c1-8(2)12(15(25)26)21-16(27)20-10(7-11(19)24)14-22-13(23-28-14)9(18)5-3-4-6-17/h8-10,12H,3-7,17-18H2,1-2H3,(H2,19,24)(H,25,26)(H2,20,21,27)/t9-,10-,12-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid?
(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid has a molecular weight of 399.45 g/mol, XLogP of -0.48, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 122541685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).