3-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]amino]propylcarbamic acid

C24H30N4O4 — CID 175077923

IUPAC3-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]amino]propylcarbamic acid
SMILESCCC(=O)N1c2ccccc2[C@H](Nc2ccc(C(=O)NCCCNC(=O)O)cc2)C[C@@H]1C
InChIInChI=1S/C24H30N4O4/c1-3-22(29)28-16(2)15-20(19-7-4-5-8-21(19)28)27-18-11-9-17(10-12-18)23(30)25-13-6-14-26-24(31)32/h4-5,7-12,16,20,26-27H,3,6,13-15H2,1-2H3,(H,25,30)(H,31,32)/t16-,20+/m0/s1
InChIKeyHRSNXRYANVFNGI-OXJNMPFZSA-N
MW438.53 g/mol
LogP3.76
Rot. Bonds8

About 3-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]amino]propylcarbamic acid

3-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]amino]propylcarbamic acid (PubChem CID 175077923) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]amino]propylcarbamic acid.

Molecular Properties

Compound Name3-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]amino]propylcarbamic acid
PubChem CID175077923
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name3-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]amino]propylcarbamic acid
SMILESCCC(=O)N1c2ccccc2[C@H](Nc2ccc(C(=O)NCCCNC(=O)O)cc2)C[C@@H]1C
InChIInChI=1S/C24H30N4O4/c1-3-22(29)28-16(2)15-20(19-7-4-5-8-21(19)28)27-18-11-9-17(10-12-18)23(30)25-13-6-14-26-24(31)32/h4-5,7-12,16,20,26-27H,3,6,13-15H2,1-2H3,(H,25,30)(H,31,32)/t16-,20+/m0/s1
InChIKeyHRSNXRYANVFNGI-OXJNMPFZSA-N
XLogP3.76
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide;hydrochloride
CID 153347898
1-[2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 139548220
[1-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]azetidin-3-yl]carbamic acid
CID 175073231
4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-[[5-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 153348075
1-[2-methyl-4-[(6-methyl-3-pyridinyl)amino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 139548227
(2R)-2-amino-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanamide
CID 153347967
N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-2-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]methylamino]acetamide
CID 153347821
1-(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)nonan-1-one
CID 3613081
N-(2-aminoethyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzenesulfonamide
CID 153347937
2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]-1,3-oxazole-4-carboxylic acid
CID 153348000
N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxamide;hydrochloride
CID 153348132
N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperidine-4-carboxamide;hydrochloride
CID 153348206

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]amino]propylcarbamic acid?
The IUPAC name of 3-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]amino]propylcarbamic acid (CID 175077923) is 3-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]amino]propylcarbamic acid.
What is the SMILES notation for 3-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]amino]propylcarbamic acid?
The canonical SMILES for 3-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]amino]propylcarbamic acid is CCC(=O)N1c2ccccc2[C@H](Nc2ccc(C(=O)NCCCNC(=O)O)cc2)C[C@@H]1C.
What is the InChIKey of 3-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]amino]propylcarbamic acid?
The InChIKey is HRSNXRYANVFNGI-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-3-22(29)28-16(2)15-20(19-7-4-5-8-21(19)28)27-18-11-9-17(10-12-18)23(30)25-13-6-14-26-24(31)32/h4-5,7-12,16,20,26-27H,3,6,13-15H2,1-2H3,(H,25,30)(H,31,32)/t16-,20+/m0/s1.
What are the key properties of 3-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]amino]propylcarbamic acid?
3-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]amino]propylcarbamic acid has a molecular weight of 438.53 g/mol, XLogP of 3.76, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]amino]propylcarbamic acid is sourced from PubChem (CID 175077923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).