N-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-6-oxoheptanamide

C14H22N4O3 — CID 118473277

IUPACN-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-6-oxoheptanamide
SMILESCC(=O)CCCCC(=O)NCC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C14H22N4O3/c1-10(19)4-2-3-5-14(21)17-8-13(20)12(15)6-11-7-16-9-18-11/h7,9,12H,2-6,8,15H2,1H3,(H,16,18)(H,17,21)/t12-/m0/s1
InChIKeyUVXSRRMUFDMLDU-LBPRGKRZSA-N
MW294.35 g/mol
LogP0.11
Rot. Bonds10

About N-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-6-oxoheptanamide

N-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-6-oxoheptanamide (PubChem CID 118473277) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is N-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-6-oxoheptanamide.

Molecular Properties

Compound NameN-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-6-oxoheptanamide
PubChem CID118473277
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC NameN-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-6-oxoheptanamide
SMILESCC(=O)CCCCC(=O)NCC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C14H22N4O3/c1-10(19)4-2-3-5-14(21)17-8-13(20)12(15)6-11-7-16-9-18-11/h7,9,12H,2-6,8,15H2,1H3,(H,16,18)(H,17,21)/t12-/m0/s1
InChIKeyUVXSRRMUFDMLDU-LBPRGKRZSA-N
XLogP0.11
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]icosanamide
CID 139763969
2-amino-1-(1H-imidazol-5-yl)pentan-3-one;ethane
CID 168886358
3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 45260587
3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane
CID 177242295
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499
2-amino-3-(1H-imidazol-5-yl)propanoic acid;butanamide
CID 174912123

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-6-oxoheptanamide?
The IUPAC name of N-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-6-oxoheptanamide (CID 118473277) is N-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-6-oxoheptanamide.
What is the SMILES notation for N-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-6-oxoheptanamide?
The canonical SMILES for N-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-6-oxoheptanamide is CC(=O)CCCCC(=O)NCC(=O)[C@@H](N)Cc1cnc[nH]1.
What is the InChIKey of N-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-6-oxoheptanamide?
The InChIKey is UVXSRRMUFDMLDU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-10(19)4-2-3-5-14(21)17-8-13(20)12(15)6-11-7-16-9-18-11/h7,9,12H,2-6,8,15H2,1H3,(H,16,18)(H,17,21)/t12-/m0/s1.
What are the key properties of N-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-6-oxoheptanamide?
N-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-6-oxoheptanamide has a molecular weight of 294.35 g/mol, XLogP of 0.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-6-oxoheptanamide is sourced from PubChem (CID 118473277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).