(3R)-N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide

C15H28N6O3 — CID 167012006

IUPAC(3R)-N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide
SMILES[H]/N=C(\N)N1CCC[C@@H](C(=O)NC[C@@H]2CCCN2C(=O)[C@@H](N)CO)C1
InChIInChI=1S/C15H28N6O3/c16-12(9-22)14(24)21-6-2-4-11(21)7-19-13(23)10-3-1-5-20(8-10)15(17)18/h10-12,22H,1-9,16H2,(H3,17,18)(H,19,23)/t10-,11+,12+/m1/s1
InChIKeyWWQLDKZFPSDUNB-WOPDTQHZSA-N
MW340.43 g/mol
LogP-1.98
Rot. Bonds5

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

(3R)-N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide (PubChem CID 167012006) has the molecular formula C15H28N6O3 and a molecular weight of 340.43 g/mol. Its IUPAC name is (3R)-N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide
PubChem CID167012006
Molecular FormulaC15H28N6O3
Molecular Weight340.43 g/mol
Exact Mass340.22
IUPAC Name(3R)-N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide
SMILES[H]/N=C(\N)N1CCC[C@@H](C(=O)NC[C@@H]2CCCN2C(=O)[C@@H](N)CO)C1
InChIInChI=1S/C15H28N6O3/c16-12(9-22)14(24)21-6-2-4-11(21)7-19-13(23)10-3-1-5-20(8-10)15(17)18/h10-12,22H,1-9,16H2,(H3,17,18)(H,19,23)/t10-,11+,12+/m1/s1
InChIKeyWWQLDKZFPSDUNB-WOPDTQHZSA-N
XLogP-1.98
TPSA148.77 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 5-1.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 (3R)-N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide (CID 167012006) is (3R)-N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide is [H]/N=C(\N)N1CCC[C@@H](C(=O)NC[C@@H]2CCCN2C(=O)[C@@H](N)CO)C1.
What is the InChIKey of (3R)-N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide?
The InChIKey is WWQLDKZFPSDUNB-WOPDTQHZSA-N. The full InChI is InChI=1S/C15H28N6O3/c16-12(9-22)14(24)21-6-2-4-11(21)7-19-13(23)10-3-1-5-20(8-10)15(17)18/h10-12,22H,1-9,16H2,(H3,17,18)(H,19,23)/t10-,11+,12+/m1/s1.
What are the key properties of (3R)-N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide?
(3R)-N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide has a molecular weight of 340.43 g/mol, XLogP of -1.98, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide is sourced from PubChem (CID 167012006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).