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

C15H28N6O2 — CID 167012083

IUPAC(3S)-N-[[(2S)-1-[(2S)-2-aminopropanoyl]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](C)N)C1
InChIInChI=1S/C15H28N6O2/c1-10(16)14(23)21-7-3-5-12(21)8-19-13(22)11-4-2-6-20(9-11)15(17)18/h10-12H,2-9,16H2,1H3,(H3,17,18)(H,19,22)/t10-,11-,12-/m0/s1
InChIKeyKDJYBRMNLYFQIP-SRVKXCTJSA-N
MW324.43 g/mol
LogP-0.95
Rot. Bonds4

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

(3S)-N-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide (PubChem CID 167012083) has the molecular formula C15H28N6O2 and a molecular weight of 324.43 g/mol. Its IUPAC name is (3S)-N-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide
PubChem CID167012083
Molecular FormulaC15H28N6O2
Molecular Weight324.43 g/mol
Exact Mass324.23
IUPAC Name(3S)-N-[[(2S)-1-[(2S)-2-aminopropanoyl]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](C)N)C1
InChIInChI=1S/C15H28N6O2/c1-10(16)14(23)21-7-3-5-12(21)8-19-13(22)11-4-2-6-20(9-11)15(17)18/h10-12H,2-9,16H2,1H3,(H3,17,18)(H,19,22)/t10-,11-,12-/m0/s1
InChIKeyKDJYBRMNLYFQIP-SRVKXCTJSA-N
XLogP-0.95
TPSA128.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 5-0.95
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-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide (CID 167012083) is (3S)-N-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[(2S)-1-[(2S)-2-aminopropanoyl]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](C)N)C1.
What is the InChIKey of (3S)-N-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide?
The InChIKey is KDJYBRMNLYFQIP-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H28N6O2/c1-10(16)14(23)21-7-3-5-12(21)8-19-13(22)11-4-2-6-20(9-11)15(17)18/h10-12H,2-9,16H2,1H3,(H3,17,18)(H,19,22)/t10-,11-,12-/m0/s1.
What are the key properties of (3S)-N-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide?
(3S)-N-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide has a molecular weight of 324.43 g/mol, XLogP of -0.95, 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-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-3-carboxamide is sourced from PubChem (CID 167012083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).