N-[1-[[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxybenzamide

C27H35N3O5 — CID 166784852

IUPACN-[1-[[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(CC(C)C)C(=O)NC(Cc2ccccc2)C(O)C(=O)NC2CC2)cc1
InChIInChI=1S/C27H35N3O5/c1-17(2)15-23(30-25(32)19-9-13-21(35-3)14-10-19)26(33)29-22(16-18-7-5-4-6-8-18)24(31)27(34)28-20-11-12-20/h4-10,13-14,17,20,22-24,31H,11-12,15-16H2,1-3H3,(H,28,34)(H,29,33)(H,30,32)
InChIKeyVJKCPLDNPYLMSF-UHFFFAOYSA-N
MW481.59 g/mol
LogP2.21
Rot. Bonds12

About N-[1-[[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxybenzamide

N-[1-[[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxybenzamide (PubChem CID 166784852) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is N-[1-[[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxybenzamide
PubChem CID166784852
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC NameN-[1-[[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(CC(C)C)C(=O)NC(Cc2ccccc2)C(O)C(=O)NC2CC2)cc1
InChIInChI=1S/C27H35N3O5/c1-17(2)15-23(30-25(32)19-9-13-21(35-3)14-10-19)26(33)29-22(16-18-7-5-4-6-8-18)24(31)27(34)28-20-11-12-20/h4-10,13-14,17,20,22-24,31H,11-12,15-16H2,1-3H3,(H,28,34)(H,29,33)(H,30,32)
InChIKeyVJKCPLDNPYLMSF-UHFFFAOYSA-N
XLogP2.21
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-cyclopropyl-1-[[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide
CID 146222498
[(2S)-1-[[(2S)-4-(cyclobutylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 91034805
methyl 3-[[(2S)-3-cyclopropyl-2-[(3-methoxybenzoyl)amino]propanoyl]amino]-2-hydroxy-4-phenylbutanoate
CID 146222503
N-[(2S)-3-cyclopropyl-1-[[3-hydroxy-4-(methoxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide
CID 146222534
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 70091271
2-amino-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methylbutanamide;hydrochloride
CID 146222527
4-[(4-methoxybenzoyl)amino]-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]piperidine-1-carboxamide
CID 155561610
methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
3-(4-hydroxyphenyl)-2-[[2-[(4-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 13293155
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
4-methoxy-N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)benzamide
CID 5021960

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[1-[[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxybenzamide (CID 166784852) is N-[1-[[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC(CC(C)C)C(=O)NC(Cc2ccccc2)C(O)C(=O)NC2CC2)cc1.
What is the InChIKey of N-[1-[[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxybenzamide?
The InChIKey is VJKCPLDNPYLMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-17(2)15-23(30-25(32)19-9-13-21(35-3)14-10-19)26(33)29-22(16-18-7-5-4-6-8-18)24(31)27(34)28-20-11-12-20/h4-10,13-14,17,20,22-24,31H,11-12,15-16H2,1-3H3,(H,28,34)(H,29,33)(H,30,32).
What are the key properties of N-[1-[[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxybenzamide?
N-[1-[[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxybenzamide has a molecular weight of 481.59 g/mol, XLogP of 2.21, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 166784852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).