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

C16H27N7O7 — CID 122535659

IUPAC(2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1,5-diaminopentyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]pentanedioic acid
SMILESNCCCC[C@H](N)c1nnc([C@H](CC(N)=O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)o1
InChIInChI=1S/C16H27N7O7/c17-6-2-1-3-8(18)13-22-23-14(30-13)10(7-11(19)24)21-16(29)20-9(15(27)28)4-5-12(25)26/h8-10H,1-7,17-18H2,(H2,19,24)(H,25,26)(H,27,28)(H2,20,21,29)/t8-,9-,10-/m0/s1
InChIKeySIMOVBGEPUKIIM-GUBZILKMSA-N
MW429.43 g/mol
LogP-1.27
Rot. Bonds14

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

(2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1,5-diaminopentyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]pentanedioic acid (PubChem CID 122535659) has the molecular formula C16H27N7O7 and a molecular weight of 429.43 g/mol. Its IUPAC name is (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1,5-diaminopentyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1,5-diaminopentyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]pentanedioic acid
PubChem CID122535659
Molecular FormulaC16H27N7O7
Molecular Weight429.43 g/mol
Exact Mass429.20
IUPAC Name(2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1,5-diaminopentyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]pentanedioic acid
SMILESNCCCC[C@H](N)c1nnc([C@H](CC(N)=O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)o1
InChIInChI=1S/C16H27N7O7/c17-6-2-1-3-8(18)13-22-23-14(30-13)10(7-11(19)24)21-16(29)20-9(15(27)28)4-5-12(25)26/h8-10H,1-7,17-18H2,(H2,19,24)(H,25,26)(H,27,28)(H2,20,21,29)/t8-,9-,10-/m0/s1
InChIKeySIMOVBGEPUKIIM-GUBZILKMSA-N
XLogP-1.27
TPSA249.78 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.43
LogP ≤ 5-1.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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-[5-[(1S)-1,5-diaminopentyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1,5-diaminopentyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]pentanedioic acid (CID 122535659) is (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1,5-diaminopentyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1,5-diaminopentyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1,5-diaminopentyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]pentanedioic acid is NCCCC[C@H](N)c1nnc([C@H](CC(N)=O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)o1.
What is the InChIKey of (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1,5-diaminopentyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]pentanedioic acid?
The InChIKey is SIMOVBGEPUKIIM-GUBZILKMSA-N. The full InChI is InChI=1S/C16H27N7O7/c17-6-2-1-3-8(18)13-22-23-14(30-13)10(7-11(19)24)21-16(29)20-9(15(27)28)4-5-12(25)26/h8-10H,1-7,17-18H2,(H2,19,24)(H,25,26)(H,27,28)(H2,20,21,29)/t8-,9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1,5-diaminopentyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1,5-diaminopentyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]pentanedioic acid has a molecular weight of 429.43 g/mol, XLogP of -1.27, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-3-amino-1-[5-[(1S)-1,5-diaminopentyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 122535659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).