3-[[(2S)-2-(butylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoic acid

C21H38N6O4 — CID 67746314

IUPAC3-[[(2S)-2-(butylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoic acid
SMILES[H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NCCCC)C(=O)N(CCC(=O)O)C2CC2)C1
InChIInChI=1S/C21H38N6O4/c1-2-3-9-24-17(20(31)27(16-6-7-16)11-8-19(29)30)12-18(28)25-13-15-5-4-10-26(14-15)21(22)23/h15-17,24H,2-14H2,1H3,(H3,22,23)(H,25,28)(H,29,30)/t15-,17-/m0/s1
InChIKeyKYDWNOCRBUDBRP-RDJZCZTQSA-N
MW438.57 g/mol
LogP0.32
Rot. Bonds13

About 3-[[(2S)-2-(butylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoic acid

3-[[(2S)-2-(butylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoic acid (PubChem CID 67746314) has the molecular formula C21H38N6O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-[[(2S)-2-(butylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-(butylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoic acid
PubChem CID67746314
Molecular FormulaC21H38N6O4
Molecular Weight438.57 g/mol
Exact Mass438.30
IUPAC Name3-[[(2S)-2-(butylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoic acid
SMILES[H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NCCCC)C(=O)N(CCC(=O)O)C2CC2)C1
InChIInChI=1S/C21H38N6O4/c1-2-3-9-24-17(20(31)27(16-6-7-16)11-8-19(29)30)12-18(28)25-13-15-5-4-10-26(14-15)21(22)23/h15-17,24H,2-14H2,1H3,(H3,22,23)(H,25,28)(H,29,30)/t15-,17-/m0/s1
InChIKeyKYDWNOCRBUDBRP-RDJZCZTQSA-N
XLogP0.32
TPSA151.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 50.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-benzamido-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 67746073
2-[[(2S)-2-(benzylcarbamoylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 67746230
2-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 70049996
acetic acid;(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide
CID 67734289
2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxo-2-(pentanoylamino)butanoyl]-cyclopropylamino]acetic acid
CID 67746114
ethyl 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxo-2-(pyridin-3-ylsulfonylamino)butanoyl]-cyclopropylamino]propanoate;2,2,2-trifluoroacetic acid
CID 158255939
(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[[2-(dimethylamino)acetyl]amino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride
CID 67746195
2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(hexanoylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 67746288
N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]acetamide
CID 139656045
2-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(pentanoylamino)butanoyl]amino]acetic acid;hydrochloride
CID 67746119
benzyl N-[2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(morpholin-4-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]ethyl]carbamate
CID 67746098
(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[3-(1H-indol-3-yl)propanoylamino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide
CID 67746201

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(butylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoic acid?
The IUPAC name of 3-[[(2S)-2-(butylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoic acid (CID 67746314) is 3-[[(2S)-2-(butylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-(butylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-(butylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoic acid is [H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NCCCC)C(=O)N(CCC(=O)O)C2CC2)C1.
What is the InChIKey of 3-[[(2S)-2-(butylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoic acid?
The InChIKey is KYDWNOCRBUDBRP-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H38N6O4/c1-2-3-9-24-17(20(31)27(16-6-7-16)11-8-19(29)30)12-18(28)25-13-15-5-4-10-26(14-15)21(22)23/h15-17,24H,2-14H2,1H3,(H3,22,23)(H,25,28)(H,29,30)/t15-,17-/m0/s1.
What are the key properties of 3-[[(2S)-2-(butylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoic acid?
3-[[(2S)-2-(butylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoic acid has a molecular weight of 438.57 g/mol, XLogP of 0.32, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(butylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoic acid is sourced from PubChem (CID 67746314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).