(2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[[(2S)-4-methyl-1-sulfamoylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide

C28H40N6O7S — CID 15487871

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[[(2S)-4-methyl-1-sulfamoylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide
SMILESCC(C)C[C@@H](CS(N)(=O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C28H40N6O7S/c1-18(2)12-21(17-42(30,40)41)33-28(39)24(14-19-6-4-3-5-7-19)34-26(37)16-31-25(36)15-32-27(38)23(29)13-20-8-10-22(35)11-9-20/h3-11,18,21,23-24,35H,12-17,29H2,1-2H3,(H,31,36)(H,32,38)(H,33,39)(H,34,37)(H2,30,40,41)/t21-,23-,24-/m0/s1
InChIKeySCRRFMBDOXLAHG-XWGVYQGASA-N
MW604.73 g/mol
LogP-0.96
Rot. Bonds16

About (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[[(2S)-4-methyl-1-sulfamoylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[[(2S)-4-methyl-1-sulfamoylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide (PubChem CID 15487871) has the molecular formula C28H40N6O7S and a molecular weight of 604.73 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[[(2S)-4-methyl-1-sulfamoylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[[(2S)-4-methyl-1-sulfamoylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide
PubChem CID15487871
Molecular FormulaC28H40N6O7S
Molecular Weight604.73 g/mol
Exact Mass604.27
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[[(2S)-4-methyl-1-sulfamoylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide
SMILESCC(C)C[C@@H](CS(N)(=O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C28H40N6O7S/c1-18(2)12-21(17-42(30,40)41)33-28(39)24(14-19-6-4-3-5-7-19)34-26(37)16-31-25(36)15-32-27(38)23(29)13-20-8-10-22(35)11-9-20/h3-11,18,21,23-24,35H,12-17,29H2,1-2H3,(H,31,36)(H,32,38)(H,33,39)(H,34,37)(H2,30,40,41)/t21-,23-,24-/m0/s1
InChIKeySCRRFMBDOXLAHG-XWGVYQGASA-N
XLogP-0.96
TPSA222.81 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 5-0.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[[(2S)-4-methyl-1-sulfamoylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride
CID 175879443
2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoic acid
CID 21328774
2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 175957602
(2R)-2-[[2-[[2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10482812
(2R)-2-[[2-[[2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 124775801
2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 71330057
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 19954130
(2S,4R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5,5,5-trifluoro-4-methylpentanoic acid
CID 10371525
(2S)-2-amino-N-[2-[[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 25153688
(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 145458652
2-[[2-[[2-[[2-[[2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 14803650
(3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 10124342

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[[(2S)-4-methyl-1-sulfamoylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[[(2S)-4-methyl-1-sulfamoylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide (CID 15487871) is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[[(2S)-4-methyl-1-sulfamoylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[[(2S)-4-methyl-1-sulfamoylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[[(2S)-4-methyl-1-sulfamoylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide is CC(C)C[C@@H](CS(N)(=O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[[(2S)-4-methyl-1-sulfamoylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide?
The InChIKey is SCRRFMBDOXLAHG-XWGVYQGASA-N. The full InChI is InChI=1S/C28H40N6O7S/c1-18(2)12-21(17-42(30,40)41)33-28(39)24(14-19-6-4-3-5-7-19)34-26(37)16-31-25(36)15-32-27(38)23(29)13-20-8-10-22(35)11-9-20/h3-11,18,21,23-24,35H,12-17,29H2,1-2H3,(H,31,36)(H,32,38)(H,33,39)(H,34,37)(H2,30,40,41)/t21-,23-,24-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[[(2S)-4-methyl-1-sulfamoylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide?
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[[(2S)-4-methyl-1-sulfamoylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide has a molecular weight of 604.73 g/mol, XLogP of -0.96, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[[(2S)-4-methyl-1-sulfamoylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide is sourced from PubChem (CID 15487871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).