(2R)-2-amino-N-[(2S)-5-(4-carbamimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide;(2R)-2-amino-N-[(2S)-5-(4-ethanimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide

C57H65N7O6 — CID 161252116

IUPAC(2R)-2-amino-N-[(2S)-5-(4-carbamimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide;(2R)-2-amino-N-[(2S)-5-(4-ethanimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide
SMILES[H]/N=C(\C)c1ccc(CCC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CCc2ccccc2)cc1.[H]/N=C(\N)c1ccc(CCC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CCc2ccccc2)cc1
InChIInChI=1S/C29H33N3O3.C28H32N4O3/c1-20(30)24-13-7-22(8-14-24)12-18-28(34)27(19-23-9-15-25(33)16-10-23)32-29(35)26(31)17-11-21-5-3-2-4-6-21;29-24(16-10-19-4-2-1-3-5-19)28(35)32-25(18-21-8-14-23(33)15-9-21)26(34)17-11-20-6-12-22(13-7-20)27(30)31/h2-10,13-16,26-27,30,33H,11-12,17-19,31H2,1H3,(H,32,35);1-9,12-15,24-25,33H,10-11,16-18,29H2,(H3,30,31)(H,32,35)/b30-20+;/t26-,27+;24-,25+/m11/s1
InChIKeyVBKDHWNEMGMUBP-GKJSCAQXSA-N
MW944.19 g/mol
LogP6.83
Rot. Bonds24

About (2R)-2-amino-N-[(2S)-5-(4-carbamimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide;(2R)-2-amino-N-[(2S)-5-(4-ethanimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide

(2R)-2-amino-N-[(2S)-5-(4-carbamimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide;(2R)-2-amino-N-[(2S)-5-(4-ethanimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide (PubChem CID 161252116) has the molecular formula C57H65N7O6 and a molecular weight of 944.19 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-5-(4-carbamimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide;(2R)-2-amino-N-[(2S)-5-(4-ethanimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S)-5-(4-carbamimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide;(2R)-2-amino-N-[(2S)-5-(4-ethanimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide
PubChem CID161252116
Molecular FormulaC57H65N7O6
Molecular Weight944.19 g/mol
Exact Mass943.50
IUPAC Name(2R)-2-amino-N-[(2S)-5-(4-carbamimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide;(2R)-2-amino-N-[(2S)-5-(4-ethanimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide
SMILES[H]/N=C(\C)c1ccc(CCC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CCc2ccccc2)cc1.[H]/N=C(\N)c1ccc(CCC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CCc2ccccc2)cc1
InChIInChI=1S/C29H33N3O3.C28H32N4O3/c1-20(30)24-13-7-22(8-14-24)12-18-28(34)27(19-23-9-15-25(33)16-10-23)32-29(35)26(31)17-11-21-5-3-2-4-6-21;29-24(16-10-19-4-2-1-3-5-19)28(35)32-25(18-21-8-14-23(33)15-9-21)26(34)17-11-20-6-12-22(13-7-20)27(30)31/h2-10,13-16,26-27,30,33H,11-12,17-19,31H2,1H3,(H,32,35);1-9,12-15,24-25,33H,10-11,16-18,29H2,(H3,30,31)(H,32,35)/b30-20+;/t26-,27+;24-,25+/m11/s1
InChIKeyVBKDHWNEMGMUBP-GKJSCAQXSA-N
XLogP6.83
TPSA258.56 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.19
LogP ≤ 56.83
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-2-amino-N-[(2S)-5-(4-carbamimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide;(2R)-2-amino-N-[(2S)-5-(4-ethanimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide with MolForge

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Related Compounds

(2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide
CID 158669430
(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 145455260
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
5-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18223390
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide
CID 151420769
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18223402
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102142469
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 10507262
N-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-2-methylpropanamide
CID 70453161
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 71379751
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl]propanamide
CID 18598850

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S)-5-(4-carbamimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide;(2R)-2-amino-N-[(2S)-5-(4-ethanimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide?
The IUPAC name of (2R)-2-amino-N-[(2S)-5-(4-carbamimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide;(2R)-2-amino-N-[(2S)-5-(4-ethanimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide (CID 161252116) is (2R)-2-amino-N-[(2S)-5-(4-carbamimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide;(2R)-2-amino-N-[(2S)-5-(4-ethanimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-[(2S)-5-(4-carbamimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide;(2R)-2-amino-N-[(2S)-5-(4-ethanimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide?
The canonical SMILES for (2R)-2-amino-N-[(2S)-5-(4-carbamimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide;(2R)-2-amino-N-[(2S)-5-(4-ethanimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide is [H]/N=C(\C)c1ccc(CCC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CCc2ccccc2)cc1.[H]/N=C(\N)c1ccc(CCC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CCc2ccccc2)cc1.
What is the InChIKey of (2R)-2-amino-N-[(2S)-5-(4-carbamimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide;(2R)-2-amino-N-[(2S)-5-(4-ethanimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide?
The InChIKey is VBKDHWNEMGMUBP-GKJSCAQXSA-N. The full InChI is InChI=1S/C29H33N3O3.C28H32N4O3/c1-20(30)24-13-7-22(8-14-24)12-18-28(34)27(19-23-9-15-25(33)16-10-23)32-29(35)26(31)17-11-21-5-3-2-4-6-21;29-24(16-10-19-4-2-1-3-5-19)28(35)32-25(18-21-8-14-23(33)15-9-21)26(34)17-11-20-6-12-22(13-7-20)27(30)31/h2-10,13-16,26-27,30,33H,11-12,17-19,31H2,1H3,(H,32,35);1-9,12-15,24-25,33H,10-11,16-18,29H2,(H3,30,31)(H,32,35)/b30-20+;/t26-,27+;24-,25+/m11/s1.
What are the key properties of (2R)-2-amino-N-[(2S)-5-(4-carbamimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide;(2R)-2-amino-N-[(2S)-5-(4-ethanimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide?
(2R)-2-amino-N-[(2S)-5-(4-carbamimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide;(2R)-2-amino-N-[(2S)-5-(4-ethanimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide has a molecular weight of 944.19 g/mol, XLogP of 6.83, 24 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2S)-5-(4-carbamimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide;(2R)-2-amino-N-[(2S)-5-(4-ethanimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 161252116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).