(2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid

C17H29N5O4 — CID 59099518

IUPAC(2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid
SMILESC[C@@H](CNC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)C(=O)O
InChIInChI=1S/C17H29N5O4/c1-12(16(25)26)11-21-15(24)13-4-9-22(10-5-13)14(23)3-2-6-18-17-19-7-8-20-17/h12-13H,2-11H2,1H3,(H,21,24)(H,25,26)(H2,18,19,20)/t12-/m0/s1
InChIKeyPVVXHFBYRGRATJ-LBPRGKRZSA-N
MW367.45 g/mol
LogP-0.61
Rot. Bonds8

About (2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid

(2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 59099518) has the molecular formula C17H29N5O4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid
PubChem CID59099518
Molecular FormulaC17H29N5O4
Molecular Weight367.45 g/mol
Exact Mass367.22
IUPAC Name(2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid
SMILESC[C@@H](CNC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)C(=O)O
InChIInChI=1S/C17H29N5O4/c1-12(16(25)26)11-21-15(24)13-4-9-22(10-5-13)14(23)3-2-6-18-17-19-7-8-20-17/h12-13H,2-11H2,1H3,(H,21,24)(H,25,26)(H2,18,19,20)/t12-/m0/s1
InChIKeyPVVXHFBYRGRATJ-LBPRGKRZSA-N
XLogP-0.61
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 70892271
(2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-(4-methylphenyl)butanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70892270
2-methyl-3-[(6-oxopiperidine-3-carbonyl)amino]propanoic acid
CID 83192791
N-(5-methyl-6-oxoheptyl)-1-(4-methyl-5-oxohexanoyl)piperidine-4-carboxamide
CID 157341024
2-methyl-3-[(1-pyridin-3-ylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
CID 120525861
3-[3-(cyclopentanecarbonylamino)propanoylamino]-2-methylpropanoic acid
CID 55105354
3-[[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]-2-methylpropanoic acid
CID 119237158
3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-methylpropanoic acid
CID 62674977
20-[4-[[(1R)-1-carboxyethyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid
CID 70842054
N-butyl-1-(4-hydroxybutanoyl)piperidine-4-carboxamide
CID 79205196
N-[2-(methylamino)propyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide;hydrochloride
CID 120832856
1-acetyl-N-(2-hydroxypropyl)piperidine-4-carboxamide
CID 43392752

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid (CID 59099518) is (2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid is C[C@@H](CNC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)C(=O)O.
What is the InChIKey of (2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is PVVXHFBYRGRATJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H29N5O4/c1-12(16(25)26)11-21-15(24)13-4-9-22(10-5-13)14(23)3-2-6-18-17-19-7-8-20-17/h12-13H,2-11H2,1H3,(H,21,24)(H,25,26)(H2,18,19,20)/t12-/m0/s1.
What are the key properties of (2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid?
(2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 367.45 g/mol, XLogP of -0.61, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 59099518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).