N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3-iodo-5-methylphenyl)-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide

C23H25IN4O4 — CID 11671169

IUPACN-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3-iodo-5-methylphenyl)-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide
SMILESCc1cc(C[C@H](NC(=O)c2ccc(N3CCOCC3)cc2)C(=O)NCC#N)cc(I)c1O
InChIInChI=1S/C23H25IN4O4/c1-15-12-16(13-19(24)21(15)29)14-20(23(31)26-7-6-25)27-22(30)17-2-4-18(5-3-17)28-8-10-32-11-9-28/h2-5,12-13,20,29H,7-11,14H2,1H3,(H,26,31)(H,27,30)/t20-/m0/s1
InChIKeyFJWCXMDKWKNRAS-FQEVSTJZSA-N
MW548.38 g/mol
LogP2.12
Rot. Bonds7

About N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3-iodo-5-methylphenyl)-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide

N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3-iodo-5-methylphenyl)-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide (PubChem CID 11671169) has the molecular formula C23H25IN4O4 and a molecular weight of 548.38 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3-iodo-5-methylphenyl)-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3-iodo-5-methylphenyl)-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide
PubChem CID11671169
Molecular FormulaC23H25IN4O4
Molecular Weight548.38 g/mol
Exact Mass548.09
IUPAC NameN-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3-iodo-5-methylphenyl)-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide
SMILESCc1cc(C[C@H](NC(=O)c2ccc(N3CCOCC3)cc2)C(=O)NCC#N)cc(I)c1O
InChIInChI=1S/C23H25IN4O4/c1-15-12-16(13-19(24)21(15)29)14-20(23(31)26-7-6-25)27-22(30)17-2-4-18(5-3-17)28-8-10-32-11-9-28/h2-5,12-13,20,29H,7-11,14H2,1H3,(H,26,31)(H,27,30)/t20-/m0/s1
InChIKeyFJWCXMDKWKNRAS-FQEVSTJZSA-N
XLogP2.12
TPSA114.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.38
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 11671928
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 18186666
dilithium bis(2-[[4-(4-cyclopropylpiperazin-1-yl)benzoyl]amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoate)
CID 161284405
N-[3-[cyano(cyclopropyl)amino]-2-(4-hydroxy-3,5-diiodophenyl)-3-oxopropyl]-4-morpholin-4-ylbenzamide
CID 87954563
(2S)-2-amino-N-(cyanomethyl)-3-(4-hydroxy-3,5-diiodophenyl)propanamide
CID 86602270
N-butan-2-yl-4-morpholin-4-ylbenzamide
CID 47147969
N-[(2S)-1-(cyanomethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 87848916
N-[1-(4-methoxy-3-methylphenyl)propyl]-4-morpholin-4-ylbenzamide
CID 133161272
N-[(1S)-1-(4-methylphenyl)propyl]-4-morpholin-4-ylbenzamide
CID 94018845
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxybenzamide
CID 18186637
N-[1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 18186725
N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide
CID 91442080

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3-iodo-5-methylphenyl)-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3-iodo-5-methylphenyl)-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide (CID 11671169) is N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3-iodo-5-methylphenyl)-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3-iodo-5-methylphenyl)-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3-iodo-5-methylphenyl)-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide is Cc1cc(C[C@H](NC(=O)c2ccc(N3CCOCC3)cc2)C(=O)NCC#N)cc(I)c1O.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3-iodo-5-methylphenyl)-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide?
The InChIKey is FJWCXMDKWKNRAS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25IN4O4/c1-15-12-16(13-19(24)21(15)29)14-20(23(31)26-7-6-25)27-22(30)17-2-4-18(5-3-17)28-8-10-32-11-9-28/h2-5,12-13,20,29H,7-11,14H2,1H3,(H,26,31)(H,27,30)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3-iodo-5-methylphenyl)-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide?
N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3-iodo-5-methylphenyl)-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide has a molecular weight of 548.38 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3-iodo-5-methylphenyl)-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 11671169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).