N-[(2S,3R)-1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxopentan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide

C27H33N5O4 — CID 40830903

IUPACN-[(2S,3R)-1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxopentan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
SMILESCC[C@@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)NCCCn1ccnc1
InChIInChI=1S/C27H33N5O4/c1-4-19(2)24(27(35)29-14-7-16-32-17-15-28-18-32)31-26(34)22-8-5-6-9-23(22)30-25(33)20-10-12-21(36-3)13-11-20/h5-6,8-13,15,17-19,24H,4,7,14,16H2,1-3H3,(H,29,35)(H,30,33)(H,31,34)/t19-,24+/m1/s1
InChIKeyNMXUQHOCEWMMMB-DVECYGJZSA-N
MW491.59 g/mol
LogP3.49
Rot. Bonds12

About N-[(2S,3R)-1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxopentan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide

N-[(2S,3R)-1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxopentan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide (PubChem CID 40830903) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxopentan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxopentan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
PubChem CID40830903
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC NameN-[(2S,3R)-1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxopentan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
SMILESCC[C@@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)NCCCn1ccnc1
InChIInChI=1S/C27H33N5O4/c1-4-19(2)24(27(35)29-14-7-16-32-17-15-28-18-32)31-26(34)22-8-5-6-9-23(22)30-25(33)20-10-12-21(36-3)13-11-20/h5-6,8-13,15,17-19,24H,4,7,14,16H2,1-3H3,(H,29,35)(H,30,33)(H,31,34)/t19-,24+/m1/s1
InChIKeyNMXUQHOCEWMMMB-DVECYGJZSA-N
XLogP3.49
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3S)-1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxopentan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 40830906
N-[(3S,4S)-1-(3-imidazol-1-ylpropylamino)-4-methyl-2-oxohexan-3-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 25357511
N-[(2R,3S)-1-(butylamino)-3-methyl-1-oxopentan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 29064290
N-[(2S,3S)-1-(butylamino)-3-methyl-1-oxopentan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 29064286
N-[(2R)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 7182295
(2R,3S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-3-methylpentanoate
CID 7392970
N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 6603491
N-[1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51155778
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 33275819
2-[(4-methoxybenzoyl)amino]-N-[(2S)-1-[2-(4-methoxybenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 27442036
N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methoxybenzamide
CID 3118594
N-[(2R)-1-anilino-3-methyl-1-oxobutan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 1203053

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxopentan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide?
The IUPAC name of N-[(2S,3R)-1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxopentan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide (CID 40830903) is N-[(2S,3R)-1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxopentan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide.
What is the SMILES notation for N-[(2S,3R)-1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxopentan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide?
The canonical SMILES for N-[(2S,3R)-1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxopentan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide is CC[C@@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)NCCCn1ccnc1.
What is the InChIKey of N-[(2S,3R)-1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxopentan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide?
The InChIKey is NMXUQHOCEWMMMB-DVECYGJZSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-4-19(2)24(27(35)29-14-7-16-32-17-15-28-18-32)31-26(34)22-8-5-6-9-23(22)30-25(33)20-10-12-21(36-3)13-11-20/h5-6,8-13,15,17-19,24H,4,7,14,16H2,1-3H3,(H,29,35)(H,30,33)(H,31,34)/t19-,24+/m1/s1.
What are the key properties of N-[(2S,3R)-1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxopentan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide?
N-[(2S,3R)-1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxopentan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide has a molecular weight of 491.59 g/mol, XLogP of 3.49, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3-imidazol-1-ylpropylamino)-3-methyl-1-oxopentan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide is sourced from PubChem (CID 40830903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).