cis-(3R,4S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(triazol-1-yl)cyclopentane-1-carboxylic acid

C16H20N6O3 — CID 154810671

IUPACcis-(3R,4S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(triazol-1-yl)cyclopentane-1-carboxylic acid
SMILESC#CCCC1(CCC(=O)N[C@@H]2CC(C(=O)O)C[C@@H]2n2ccnn2)N=N1
InChIInChI=1S/C16H20N6O3/c1-2-3-5-16(19-20-16)6-4-14(23)18-12-9-11(15(24)25)10-13(12)22-8-7-17-21-22/h1,7-8,11-13H,3-6,9-10H2,(H,18,23)(H,24,25)/t11?,12-,13+/m1/s1
InChIKeyMAYGKODURRBSDX-HDYSRYHKSA-N
MW344.38 g/mol
LogP1.15
Rot. Bonds8

About cis-(3R,4S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(triazol-1-yl)cyclopentane-1-carboxylic acid

cis-(3R,4S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(triazol-1-yl)cyclopentane-1-carboxylic acid (PubChem CID 154810671) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is cis-(3R,4S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(triazol-1-yl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(3R,4S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(triazol-1-yl)cyclopentane-1-carboxylic acid
PubChem CID154810671
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Namecis-(3R,4S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(triazol-1-yl)cyclopentane-1-carboxylic acid
SMILESC#CCCC1(CCC(=O)N[C@@H]2CC(C(=O)O)C[C@@H]2n2ccnn2)N=N1
InChIInChI=1S/C16H20N6O3/c1-2-3-5-16(19-20-16)6-4-14(23)18-12-9-11(15(24)25)10-13(12)22-8-7-17-21-22/h1,7-8,11-13H,3-6,9-10H2,(H,18,23)(H,24,25)/t11?,12-,13+/m1/s1
InChIKeyMAYGKODURRBSDX-HDYSRYHKSA-N
XLogP1.15
TPSA121.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(3R,4S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(triazol-1-yl)cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(3R,4S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(triazol-1-yl)cyclopentane-1-carboxylic acid (CID 154810671) is cis-(3R,4S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(triazol-1-yl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(3R,4S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(triazol-1-yl)cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(3R,4S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(triazol-1-yl)cyclopentane-1-carboxylic acid is C#CCCC1(CCC(=O)N[C@@H]2CC(C(=O)O)C[C@@H]2n2ccnn2)N=N1.
What is the InChIKey of cis-(3R,4S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(triazol-1-yl)cyclopentane-1-carboxylic acid?
The InChIKey is MAYGKODURRBSDX-HDYSRYHKSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-2-3-5-16(19-20-16)6-4-14(23)18-12-9-11(15(24)25)10-13(12)22-8-7-17-21-22/h1,7-8,11-13H,3-6,9-10H2,(H,18,23)(H,24,25)/t11?,12-,13+/m1/s1.
What are the key properties of cis-(3R,4S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(triazol-1-yl)cyclopentane-1-carboxylic acid?
cis-(3R,4S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(triazol-1-yl)cyclopentane-1-carboxylic acid has a molecular weight of 344.38 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(triazol-1-yl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 154810671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).