2-[[4-methyl-2-[[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]methyl]pentanoyl]amino]-3-phenylpropanoic acid

C32H44N4O6 — CID 134372194

IUPAC2-[[4-methyl-2-[[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]methyl]pentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)CC(CNC(=O)C(CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C32H44N4O6/c1-23(2)19-26(30(38)35-28(32(40)41)20-25-11-7-4-8-12-25)21-33-31(39)27(14-13-24-9-5-3-6-10-24)34-29(37)22-36-15-17-42-18-16-36/h3-12,23,26-28H,13-22H2,1-2H3,(H,33,39)(H,34,37)(H,35,38)(H,40,41)
InChIKeyYTWCKYIGSMEEGZ-UHFFFAOYSA-N
MW580.73 g/mol
LogP2.03
Rot. Bonds16

About 2-[[4-methyl-2-[[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]methyl]pentanoyl]amino]-3-phenylpropanoic acid

2-[[4-methyl-2-[[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]methyl]pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 134372194) has the molecular formula C32H44N4O6 and a molecular weight of 580.73 g/mol. Its IUPAC name is 2-[[4-methyl-2-[[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]methyl]pentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-methyl-2-[[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]methyl]pentanoyl]amino]-3-phenylpropanoic acid
PubChem CID134372194
Molecular FormulaC32H44N4O6
Molecular Weight580.73 g/mol
Exact Mass580.33
IUPAC Name2-[[4-methyl-2-[[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]methyl]pentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)CC(CNC(=O)C(CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C32H44N4O6/c1-23(2)19-26(30(38)35-28(32(40)41)20-25-11-7-4-8-12-25)21-33-31(39)27(14-13-24-9-5-3-6-10-24)34-29(37)22-36-15-17-42-18-16-36/h3-12,23,26-28H,13-22H2,1-2H3,(H,33,39)(H,34,37)(H,35,38)(H,40,41)
InChIKeyYTWCKYIGSMEEGZ-UHFFFAOYSA-N
XLogP2.03
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.73
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoic acid
CID 86296152
(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid
CID 118673135
methyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoate;sulfane
CID 161240449
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 163774011
(2S)-N-[(2S)-1-[[(2S,4S)-1-iodo-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 90092565
(2R,5S)-N-[(2S,5R)-8-chloro-7-hydroxy-7-methyl-5-(2-methylpropyl)-3,6-dioxo-1-phenyloctan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanamide
CID 162043000
4-methyl-N-[(2S)-1-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 145326126
(2S)-N-[2-[[(2S)-1-[[(4R)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanamide
CID 138666690
(2S)-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanamide
CID 118554450
4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 56962488
(2S)-N-[(2R)-1-[[(4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 169435721
(2S)-N-[(2S)-1-[[(2R,4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 86715358

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-2-[[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]methyl]pentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-methyl-2-[[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]methyl]pentanoyl]amino]-3-phenylpropanoic acid (CID 134372194) is 2-[[4-methyl-2-[[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]methyl]pentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-methyl-2-[[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]methyl]pentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-methyl-2-[[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]methyl]pentanoyl]amino]-3-phenylpropanoic acid is CC(C)CC(CNC(=O)C(CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[4-methyl-2-[[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]methyl]pentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is YTWCKYIGSMEEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O6/c1-23(2)19-26(30(38)35-28(32(40)41)20-25-11-7-4-8-12-25)21-33-31(39)27(14-13-24-9-5-3-6-10-24)34-29(37)22-36-15-17-42-18-16-36/h3-12,23,26-28H,13-22H2,1-2H3,(H,33,39)(H,34,37)(H,35,38)(H,40,41).
What are the key properties of 2-[[4-methyl-2-[[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]methyl]pentanoyl]amino]-3-phenylpropanoic acid?
2-[[4-methyl-2-[[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]methyl]pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 580.73 g/mol, XLogP of 2.03, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-2-[[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]methyl]pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 134372194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).