3-benzyl-1-[(2S,6S)-6-[(4-hydroxyphenyl)methyl]-4-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]-1-methylurea

C41H47N7O5 — CID 163542241

IUPAC3-benzyl-1-[(2S,6S)-6-[(4-hydroxyphenyl)methyl]-4-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]-1-methylurea
SMILESC=CCNCC(=O)N1[C@@H](N(C)C(=O)NCc2ccccc2)CN(Cc2cccc(-c3ccc(N4CCOCC4)nc3)c2)C(=O)[C@@H]1Cc1ccc(O)cc1
InChIInChI=1S/C41H47N7O5/c1-3-18-42-27-39(50)48-36(24-30-12-15-35(49)16-13-30)40(51)47(29-38(48)45(2)41(52)44-25-31-8-5-4-6-9-31)28-32-10-7-11-33(23-32)34-14-17-37(43-26-34)46-19-21-53-22-20-46/h3-17,23,26,36,38,42,49H,1,18-22,24-25,27-29H2,2H3,(H,44,52)/t36-,38+/m0/s1
InChIKeyFCBXHNYIYQAREY-KLESUSOLSA-N
MW717.87 g/mol
LogP4.02
Rot. Bonds13

About 3-benzyl-1-[(2S,6S)-6-[(4-hydroxyphenyl)methyl]-4-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]-1-methylurea

3-benzyl-1-[(2S,6S)-6-[(4-hydroxyphenyl)methyl]-4-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]-1-methylurea (PubChem CID 163542241) has the molecular formula C41H47N7O5 and a molecular weight of 717.87 g/mol. Its IUPAC name is 3-benzyl-1-[(2S,6S)-6-[(4-hydroxyphenyl)methyl]-4-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]-1-methylurea.

Molecular Properties

Compound Name3-benzyl-1-[(2S,6S)-6-[(4-hydroxyphenyl)methyl]-4-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]-1-methylurea
PubChem CID163542241
Molecular FormulaC41H47N7O5
Molecular Weight717.87 g/mol
Exact Mass717.36
IUPAC Name3-benzyl-1-[(2S,6S)-6-[(4-hydroxyphenyl)methyl]-4-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]-1-methylurea
SMILESC=CCNCC(=O)N1[C@@H](N(C)C(=O)NCc2ccccc2)CN(Cc2cccc(-c3ccc(N4CCOCC4)nc3)c2)C(=O)[C@@H]1Cc1ccc(O)cc1
InChIInChI=1S/C41H47N7O5/c1-3-18-42-27-39(50)48-36(24-30-12-15-35(49)16-13-30)40(51)47(29-38(48)45(2)41(52)44-25-31-8-5-4-6-9-31)28-32-10-7-11-33(23-32)34-14-17-37(43-26-34)46-19-21-53-22-20-46/h3-17,23,26,36,38,42,49H,1,18-22,24-25,27-29H2,2H3,(H,44,52)/t36-,38+/m0/s1
InChIKeyFCBXHNYIYQAREY-KLESUSOLSA-N
XLogP4.02
TPSA130.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.87
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44345783
N-[(4-Hydroxy-phenyl)-isopropylcarbamoyl-methyl]-N'-pyridin-2-yl-N-o-tolyl-succinamide
CID 651437
N-[(4-Hydroxy-phenyl)-isopropylcarbamoyl-methyl]-N'-pyridin-2-yl-N-m-tolyl-succinamide
CID 655399
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44345945
(2S)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-(3,3,3-triphenylpropanoylamino)propanoic acid
CID 137633155
(2S)-2-(3,3-diphenylpropanoylamino)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid
CID 137656155
N-Benzyl-N-[(4-hydroxy-phenyl)-(2-methoxy-ethylcarbamoyl)-methyl]-N'-pyridin-2-yl-succinamide
CID 3205171
(2R)-2-[N-(trans-4-isopropylcyclohexylcarbonyl)amino]-3-[4-[2-[N-methyl-N-(2-pyridyl)amino]ethoxyl]phenyl]propionic acid
CID 25111030
(2S)-2-[N-(trans-4-isopropylcyclohexylcarbonyl)amino]-3-[4-[2-[N-methyl-N-(2-pyridyl)amino]ethoxyl]phenyl]propionic acid
CID 25112632
N'-(3,5-dimethylphenyl)-N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204946
N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-undecoxybenzamide
CID 46879009
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide
CID 73347640

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(2S,6S)-6-[(4-hydroxyphenyl)methyl]-4-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]-1-methylurea?
The IUPAC name of 3-benzyl-1-[(2S,6S)-6-[(4-hydroxyphenyl)methyl]-4-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]-1-methylurea (CID 163542241) is 3-benzyl-1-[(2S,6S)-6-[(4-hydroxyphenyl)methyl]-4-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]-1-methylurea.
What is the SMILES notation for 3-benzyl-1-[(2S,6S)-6-[(4-hydroxyphenyl)methyl]-4-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]-1-methylurea?
The canonical SMILES for 3-benzyl-1-[(2S,6S)-6-[(4-hydroxyphenyl)methyl]-4-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]-1-methylurea is C=CCNCC(=O)N1[C@@H](N(C)C(=O)NCc2ccccc2)CN(Cc2cccc(-c3ccc(N4CCOCC4)nc3)c2)C(=O)[C@@H]1Cc1ccc(O)cc1.
What is the InChIKey of 3-benzyl-1-[(2S,6S)-6-[(4-hydroxyphenyl)methyl]-4-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]-1-methylurea?
The InChIKey is FCBXHNYIYQAREY-KLESUSOLSA-N. The full InChI is InChI=1S/C41H47N7O5/c1-3-18-42-27-39(50)48-36(24-30-12-15-35(49)16-13-30)40(51)47(29-38(48)45(2)41(52)44-25-31-8-5-4-6-9-31)28-32-10-7-11-33(23-32)34-14-17-37(43-26-34)46-19-21-53-22-20-46/h3-17,23,26,36,38,42,49H,1,18-22,24-25,27-29H2,2H3,(H,44,52)/t36-,38+/m0/s1.
What are the key properties of 3-benzyl-1-[(2S,6S)-6-[(4-hydroxyphenyl)methyl]-4-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]-1-methylurea?
3-benzyl-1-[(2S,6S)-6-[(4-hydroxyphenyl)methyl]-4-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]-1-methylurea has a molecular weight of 717.87 g/mol, XLogP of 4.02, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(2S,6S)-6-[(4-hydroxyphenyl)methyl]-4-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]-1-methylurea is sourced from PubChem (CID 163542241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).