(3S)-N-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide

C14H26N6O2 — CID 167012728

IUPAC(3S)-N-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide
SMILES[H]/N=C(\N)N1CCC[C@H](C(=O)NC[C@@H]2CCCN2C(=O)CN)C1
InChIInChI=1S/C14H26N6O2/c15-7-12(21)20-6-2-4-11(20)8-18-13(22)10-3-1-5-19(9-10)14(16)17/h10-11H,1-9,15H2,(H3,16,17)(H,18,22)/t10-,11-/m0/s1
InChIKeyBBWVTJLPRVYXJP-QWRGUYRKSA-N
MW310.40 g/mol
LogP-1.34
Rot. Bonds4

About (3S)-N-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide

(3S)-N-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide (PubChem CID 167012728) has the molecular formula C14H26N6O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (3S)-N-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide
PubChem CID167012728
Molecular FormulaC14H26N6O2
Molecular Weight310.40 g/mol
Exact Mass310.21
IUPAC Name(3S)-N-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide
SMILES[H]/N=C(\N)N1CCC[C@H](C(=O)NC[C@@H]2CCCN2C(=O)CN)C1
InChIInChI=1S/C14H26N6O2/c15-7-12(21)20-6-2-4-11(20)8-18-13(22)10-3-1-5-19(9-10)14(16)17/h10-11H,1-9,15H2,(H3,16,17)(H,18,22)/t10-,11-/m0/s1
InChIKeyBBWVTJLPRVYXJP-QWRGUYRKSA-N
XLogP-1.34
TPSA128.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 5-1.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide (CID 167012728) is (3S)-N-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide is [H]/N=C(\N)N1CCC[C@H](C(=O)NC[C@@H]2CCCN2C(=O)CN)C1.
What is the InChIKey of (3S)-N-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide?
The InChIKey is BBWVTJLPRVYXJP-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H26N6O2/c15-7-12(21)20-6-2-4-11(20)8-18-13(22)10-3-1-5-19(9-10)14(16)17/h10-11H,1-9,15H2,(H3,16,17)(H,18,22)/t10-,11-/m0/s1.
What are the key properties of (3S)-N-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide?
(3S)-N-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide has a molecular weight of 310.40 g/mol, XLogP of -1.34, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide is sourced from PubChem (CID 167012728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).