(3S)-N'-[(6-carbamimidoyl-3-pyridinyl)methyl]-3-methyl-2-(2-phenylethyl)butanediamide

C20H25N5O2 — CID 153287193

IUPAC(3S)-N'-[(6-carbamimidoyl-3-pyridinyl)methyl]-3-methyl-2-(2-phenylethyl)butanediamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](C)C(CCc2ccccc2)C(N)=O)cn1
InChIInChI=1S/C20H25N5O2/c1-13(16(19(23)26)9-7-14-5-3-2-4-6-14)20(27)25-12-15-8-10-17(18(21)22)24-11-15/h2-6,8,10-11,13,16H,7,9,12H2,1H3,(H3,21,22)(H2,23,26)(H,25,27)/t13-,16?/m0/s1
InChIKeyBBBORDCSXAKVOH-KNVGNIICSA-N
MW367.45 g/mol
LogP1.35
Rot. Bonds9

About (3S)-N'-[(6-carbamimidoyl-3-pyridinyl)methyl]-3-methyl-2-(2-phenylethyl)butanediamide

(3S)-N'-[(6-carbamimidoyl-3-pyridinyl)methyl]-3-methyl-2-(2-phenylethyl)butanediamide (PubChem CID 153287193) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3S)-N'-[(6-carbamimidoyl-3-pyridinyl)methyl]-3-methyl-2-(2-phenylethyl)butanediamide.

Molecular Properties

Compound Name(3S)-N'-[(6-carbamimidoyl-3-pyridinyl)methyl]-3-methyl-2-(2-phenylethyl)butanediamide
PubChem CID153287193
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name(3S)-N'-[(6-carbamimidoyl-3-pyridinyl)methyl]-3-methyl-2-(2-phenylethyl)butanediamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](C)C(CCc2ccccc2)C(N)=O)cn1
InChIInChI=1S/C20H25N5O2/c1-13(16(19(23)26)9-7-14-5-3-2-4-6-14)20(27)25-12-15-8-10-17(18(21)22)24-11-15/h2-6,8,10-11,13,16H,7,9,12H2,1H3,(H3,21,22)(H2,23,26)(H,25,27)/t13-,16?/m0/s1
InChIKeyBBBORDCSXAKVOH-KNVGNIICSA-N
XLogP1.35
TPSA134.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.35
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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Related Compounds

N-[(6-carbamimidoyl-3-pyridinyl)methyl]-3,4-dihydro-2H-pyrrole-3-carboxamide
CID 140983077
5-[[[(2R)-2-aminopropanoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81100486
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide
CID 151420769
5-[[[(2R)-2-amino-2-phenylacetyl]amino]methyl]pyridine-2-carboxylic acid
CID 81089954
5-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81098482
(3S)-N'-[(4-carbamimidoylphenyl)methyl]-3-methyl-2-(2-phenylethyl)-2-(2-phenylethylamino)butanediamide
CID 153286744
(3S)-N'-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-2-(2-phenylethyl)butanediamide
CID 153286727
(2R)-2-amino-N-[(2S)-1-[[6-(aminomethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
CID 156653759
2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid
CID 67689888
5-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]pyridine-2-carboxylic acid
CID 112555795
5-[2-(2-bromophenyl)sulfonylethyl]pyridine-2-carboximidamide
CID 57267518
(3S)-N'-[(4-carbamimidoylphenyl)methyl]-2-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide
CID 153287005

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[(6-carbamimidoyl-3-pyridinyl)methyl]-3-methyl-2-(2-phenylethyl)butanediamide?
The IUPAC name of (3S)-N'-[(6-carbamimidoyl-3-pyridinyl)methyl]-3-methyl-2-(2-phenylethyl)butanediamide (CID 153287193) is (3S)-N'-[(6-carbamimidoyl-3-pyridinyl)methyl]-3-methyl-2-(2-phenylethyl)butanediamide.
What is the SMILES notation for (3S)-N'-[(6-carbamimidoyl-3-pyridinyl)methyl]-3-methyl-2-(2-phenylethyl)butanediamide?
The canonical SMILES for (3S)-N'-[(6-carbamimidoyl-3-pyridinyl)methyl]-3-methyl-2-(2-phenylethyl)butanediamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H](C)C(CCc2ccccc2)C(N)=O)cn1.
What is the InChIKey of (3S)-N'-[(6-carbamimidoyl-3-pyridinyl)methyl]-3-methyl-2-(2-phenylethyl)butanediamide?
The InChIKey is BBBORDCSXAKVOH-KNVGNIICSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-13(16(19(23)26)9-7-14-5-3-2-4-6-14)20(27)25-12-15-8-10-17(18(21)22)24-11-15/h2-6,8,10-11,13,16H,7,9,12H2,1H3,(H3,21,22)(H2,23,26)(H,25,27)/t13-,16?/m0/s1.
What are the key properties of (3S)-N'-[(6-carbamimidoyl-3-pyridinyl)methyl]-3-methyl-2-(2-phenylethyl)butanediamide?
(3S)-N'-[(6-carbamimidoyl-3-pyridinyl)methyl]-3-methyl-2-(2-phenylethyl)butanediamide has a molecular weight of 367.45 g/mol, XLogP of 1.35, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[(6-carbamimidoyl-3-pyridinyl)methyl]-3-methyl-2-(2-phenylethyl)butanediamide is sourced from PubChem (CID 153287193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).