(2S)-2,5-diamino-N-[(3R)-1-(5-fluoro-2-hydroxy-3-methylphenyl)-2-oxo-5-phenylpentan-3-yl]pentanamide;(2S)-2,5-diamino-N-[(3R)-1-(6-methylquinolin-3-yl)-2-oxo-5-phenylpentan-3-yl]pentanamide

C49H62FN7O5 — CID 123506385

IUPAC(2S)-2,5-diamino-N-[(3R)-1-(5-fluoro-2-hydroxy-3-methylphenyl)-2-oxo-5-phenylpentan-3-yl]pentanamide;(2S)-2,5-diamino-N-[(3R)-1-(6-methylquinolin-3-yl)-2-oxo-5-phenylpentan-3-yl]pentanamide
SMILESCc1cc(F)cc(CC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H](N)CCCN)c1O.Cc1ccc2ncc(CC(=O)[C@@H](CCc3ccccc3)NC(=O)[C@@H](N)CCCN)cc2c1
InChIInChI=1S/C26H32N4O2.C23H30FN3O3/c1-18-9-11-23-21(14-18)15-20(17-29-23)16-25(31)24(12-10-19-6-3-2-4-7-19)30-26(32)22(28)8-5-13-27;1-15-12-18(24)13-17(22(15)29)14-21(28)20(10-9-16-6-3-2-4-7-16)27-23(30)19(26)8-5-11-25/h2-4,6-7,9,11,14-15,17,22,24H,5,8,10,12-13,16,27-28H2,1H3,(H,30,32);2-4,6-7,12-13,19-20,29H,5,8-11,14,25-26H2,1H3,(H,27,30)/t22-,24+;19-,20+/m00/s1
InChIKeyQIBYPDYMUIWDAT-LOXKEENVSA-N
MW848.08 g/mol
LogP4.97
Rot. Bonds22

About (2S)-2,5-diamino-N-[(3R)-1-(5-fluoro-2-hydroxy-3-methylphenyl)-2-oxo-5-phenylpentan-3-yl]pentanamide;(2S)-2,5-diamino-N-[(3R)-1-(6-methylquinolin-3-yl)-2-oxo-5-phenylpentan-3-yl]pentanamide

(2S)-2,5-diamino-N-[(3R)-1-(5-fluoro-2-hydroxy-3-methylphenyl)-2-oxo-5-phenylpentan-3-yl]pentanamide;(2S)-2,5-diamino-N-[(3R)-1-(6-methylquinolin-3-yl)-2-oxo-5-phenylpentan-3-yl]pentanamide (PubChem CID 123506385) has the molecular formula C49H62FN7O5 and a molecular weight of 848.08 g/mol. Its IUPAC name is (2S)-2,5-diamino-N-[(3R)-1-(5-fluoro-2-hydroxy-3-methylphenyl)-2-oxo-5-phenylpentan-3-yl]pentanamide;(2S)-2,5-diamino-N-[(3R)-1-(6-methylquinolin-3-yl)-2-oxo-5-phenylpentan-3-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2,5-diamino-N-[(3R)-1-(5-fluoro-2-hydroxy-3-methylphenyl)-2-oxo-5-phenylpentan-3-yl]pentanamide;(2S)-2,5-diamino-N-[(3R)-1-(6-methylquinolin-3-yl)-2-oxo-5-phenylpentan-3-yl]pentanamide
PubChem CID123506385
Molecular FormulaC49H62FN7O5
Molecular Weight848.08 g/mol
Exact Mass847.48
IUPAC Name(2S)-2,5-diamino-N-[(3R)-1-(5-fluoro-2-hydroxy-3-methylphenyl)-2-oxo-5-phenylpentan-3-yl]pentanamide;(2S)-2,5-diamino-N-[(3R)-1-(6-methylquinolin-3-yl)-2-oxo-5-phenylpentan-3-yl]pentanamide
SMILESCc1cc(F)cc(CC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H](N)CCCN)c1O.Cc1ccc2ncc(CC(=O)[C@@H](CCc3ccccc3)NC(=O)[C@@H](N)CCCN)cc2c1
InChIInChI=1S/C26H32N4O2.C23H30FN3O3/c1-18-9-11-23-21(14-18)15-20(17-29-23)16-25(31)24(12-10-19-6-3-2-4-7-19)30-26(32)22(28)8-5-13-27;1-15-12-18(24)13-17(22(15)29)14-21(28)20(10-9-16-6-3-2-4-7-16)27-23(30)19(26)8-5-11-25/h2-4,6-7,9,11,14-15,17,22,24H,5,8,10,12-13,16,27-28H2,1H3,(H,30,32);2-4,6-7,12-13,19-20,29H,5,8-11,14,25-26H2,1H3,(H,27,30)/t22-,24+;19-,20+/m00/s1
InChIKeyQIBYPDYMUIWDAT-LOXKEENVSA-N
XLogP4.97
TPSA229.54 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.08
LogP ≤ 54.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (2S)-2,5-diamino-N-[(3R)-1-(5-fluoro-2-hydroxy-3-methylphenyl)-2-oxo-5-phenylpentan-3-yl]pentanamide;(2S)-2,5-diamino-N-[(3R)-1-(6-methylquinolin-3-yl)-2-oxo-5-phenylpentan-3-yl]pentanamide with MolForge

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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-(quinolin-3-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44345944
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(quinolin-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 155536454
(2S)-N-[(4R)-1-acetyl-6-(quinolin-3-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155555052
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(quinolin-6-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44345729
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(quinolin-5-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44345730
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(quinolin-3-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44345731
(1S,2R)-N-((2S)-1-(1-amino-3-(4-fluorophenyl)-1-oxopropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-2-(2-amino-3-(4-hydroxy-3,5-dimethylphenyl)propanamido)cyclohexanecarboxamide
CID 53318722
2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 118731875
(2S)-N-[4-[[3-acetyl-6-(3-fluoro-4-hydroxy-5-methylphenyl)quinolin-4-yl]amino]cyclohexyl]-N-methylpyrrolidine-2-carboxamide
CID 118671375
3-(3-fluorophenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
CID 137443292
3-(3,5-difluorophenyl)-6-(2-fluoro-3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
CID 137443315
6-(3-cyano-2-hydroxyphenyl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
CID 137443332

Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-diamino-N-[(3R)-1-(5-fluoro-2-hydroxy-3-methylphenyl)-2-oxo-5-phenylpentan-3-yl]pentanamide;(2S)-2,5-diamino-N-[(3R)-1-(6-methylquinolin-3-yl)-2-oxo-5-phenylpentan-3-yl]pentanamide?
The IUPAC name of (2S)-2,5-diamino-N-[(3R)-1-(5-fluoro-2-hydroxy-3-methylphenyl)-2-oxo-5-phenylpentan-3-yl]pentanamide;(2S)-2,5-diamino-N-[(3R)-1-(6-methylquinolin-3-yl)-2-oxo-5-phenylpentan-3-yl]pentanamide (CID 123506385) is (2S)-2,5-diamino-N-[(3R)-1-(5-fluoro-2-hydroxy-3-methylphenyl)-2-oxo-5-phenylpentan-3-yl]pentanamide;(2S)-2,5-diamino-N-[(3R)-1-(6-methylquinolin-3-yl)-2-oxo-5-phenylpentan-3-yl]pentanamide.
What is the SMILES notation for (2S)-2,5-diamino-N-[(3R)-1-(5-fluoro-2-hydroxy-3-methylphenyl)-2-oxo-5-phenylpentan-3-yl]pentanamide;(2S)-2,5-diamino-N-[(3R)-1-(6-methylquinolin-3-yl)-2-oxo-5-phenylpentan-3-yl]pentanamide?
The canonical SMILES for (2S)-2,5-diamino-N-[(3R)-1-(5-fluoro-2-hydroxy-3-methylphenyl)-2-oxo-5-phenylpentan-3-yl]pentanamide;(2S)-2,5-diamino-N-[(3R)-1-(6-methylquinolin-3-yl)-2-oxo-5-phenylpentan-3-yl]pentanamide is Cc1cc(F)cc(CC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H](N)CCCN)c1O.Cc1ccc2ncc(CC(=O)[C@@H](CCc3ccccc3)NC(=O)[C@@H](N)CCCN)cc2c1.
What is the InChIKey of (2S)-2,5-diamino-N-[(3R)-1-(5-fluoro-2-hydroxy-3-methylphenyl)-2-oxo-5-phenylpentan-3-yl]pentanamide;(2S)-2,5-diamino-N-[(3R)-1-(6-methylquinolin-3-yl)-2-oxo-5-phenylpentan-3-yl]pentanamide?
The InChIKey is QIBYPDYMUIWDAT-LOXKEENVSA-N. The full InChI is InChI=1S/C26H32N4O2.C23H30FN3O3/c1-18-9-11-23-21(14-18)15-20(17-29-23)16-25(31)24(12-10-19-6-3-2-4-7-19)30-26(32)22(28)8-5-13-27;1-15-12-18(24)13-17(22(15)29)14-21(28)20(10-9-16-6-3-2-4-7-16)27-23(30)19(26)8-5-11-25/h2-4,6-7,9,11,14-15,17,22,24H,5,8,10,12-13,16,27-28H2,1H3,(H,30,32);2-4,6-7,12-13,19-20,29H,5,8-11,14,25-26H2,1H3,(H,27,30)/t22-,24+;19-,20+/m00/s1.
What are the key properties of (2S)-2,5-diamino-N-[(3R)-1-(5-fluoro-2-hydroxy-3-methylphenyl)-2-oxo-5-phenylpentan-3-yl]pentanamide;(2S)-2,5-diamino-N-[(3R)-1-(6-methylquinolin-3-yl)-2-oxo-5-phenylpentan-3-yl]pentanamide?
(2S)-2,5-diamino-N-[(3R)-1-(5-fluoro-2-hydroxy-3-methylphenyl)-2-oxo-5-phenylpentan-3-yl]pentanamide;(2S)-2,5-diamino-N-[(3R)-1-(6-methylquinolin-3-yl)-2-oxo-5-phenylpentan-3-yl]pentanamide has a molecular weight of 848.08 g/mol, XLogP of 4.97, 22 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-diamino-N-[(3R)-1-(5-fluoro-2-hydroxy-3-methylphenyl)-2-oxo-5-phenylpentan-3-yl]pentanamide;(2S)-2,5-diamino-N-[(3R)-1-(6-methylquinolin-3-yl)-2-oxo-5-phenylpentan-3-yl]pentanamide is sourced from PubChem (CID 123506385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).