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

C17H29N5O4 — CID 59099517

IUPAC(3R)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]butanoic acid
SMILESC[C@H](CC(=O)O)NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1
InChIInChI=1S/C17H29N5O4/c1-12(11-15(24)25)21-16(26)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,21,26)(H,24,25)(H2,18,19,20)/t12-/m1/s1
InChIKeyWEEOPFOICKXDDA-GFCCVEGCSA-N
MW367.45 g/mol
LogP-0.47
Rot. Bonds8

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

(3R)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]butanoic acid (PubChem CID 59099517) has the molecular formula C17H29N5O4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3R)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]butanoic acid
PubChem CID59099517
Molecular FormulaC17H29N5O4
Molecular Weight367.45 g/mol
Exact Mass367.22
IUPAC Name(3R)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]butanoic acid
SMILESC[C@H](CC(=O)O)NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1
InChIInChI=1S/C17H29N5O4/c1-12(11-15(24)25)21-16(26)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,21,26)(H,24,25)(H2,18,19,20)/t12-/m1/s1
InChIKeyWEEOPFOICKXDDA-GFCCVEGCSA-N
XLogP-0.47
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 ≤ 5-0.47
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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]butanoic acid?
The IUPAC name of (3R)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]butanoic acid (CID 59099517) is (3R)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for (3R)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]butanoic acid?
The canonical SMILES for (3R)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]butanoic acid is C[C@H](CC(=O)O)NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1.
What is the InChIKey of (3R)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]butanoic acid?
The InChIKey is WEEOPFOICKXDDA-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H29N5O4/c1-12(11-15(24)25)21-16(26)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,21,26)(H,24,25)(H2,18,19,20)/t12-/m1/s1.
What are the key properties of (3R)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]butanoic acid?
(3R)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]butanoic acid has a molecular weight of 367.45 g/mol, XLogP of -0.47, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 59099517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).