N-[2-[[2-[(5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide

C38H49N5O6 — CID 67719030

IUPACN-[2-[[2-[(5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide
SMILESCC(C)C(NC(=O)C(Cc1ccccc1)CC(O)C(N)Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(=O)N1CCOCC1
InChIInChI=1S/C38H49N5O6/c1-26(2)34(37(47)40-32(24-29-16-10-5-11-17-29)36(46)42-38(48)43-18-20-49-21-19-43)41-35(45)30(22-27-12-6-3-7-13-27)25-33(44)31(39)23-28-14-8-4-9-15-28/h3-17,26,30-34,44H,18-25,39H2,1-2H3,(H,40,47)(H,41,45)(H,42,46,48)
InChIKeyRNLDSNDOUQOBEJ-UHFFFAOYSA-N
MW671.84 g/mol
LogP2.60
Rot. Bonds15

About N-[2-[[2-[(5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide

N-[2-[[2-[(5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide (PubChem CID 67719030) has the molecular formula C38H49N5O6 and a molecular weight of 671.84 g/mol. Its IUPAC name is N-[2-[[2-[(5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-[(5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide
PubChem CID67719030
Molecular FormulaC38H49N5O6
Molecular Weight671.84 g/mol
Exact Mass671.37
IUPAC NameN-[2-[[2-[(5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide
SMILESCC(C)C(NC(=O)C(Cc1ccccc1)CC(O)C(N)Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(=O)N1CCOCC1
InChIInChI=1S/C38H49N5O6/c1-26(2)34(37(47)40-32(24-29-16-10-5-11-17-29)36(46)42-38(48)43-18-20-49-21-19-43)41-35(45)30(22-27-12-6-3-7-13-27)25-33(44)31(39)23-28-14-8-4-9-15-28/h3-17,26,30-34,44H,18-25,39H2,1-2H3,(H,40,47)(H,41,45)(H,42,46,48)
InChIKeyRNLDSNDOUQOBEJ-UHFFFAOYSA-N
XLogP2.60
TPSA163.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.84
LogP ≤ 52.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[2-[[2-[(5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide with MolForge

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Related Compounds

N-[(2S)-2-[[2-[[(2R)-2-benzylhexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide
CID 70115932
N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide
CID 67719152
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18302203
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 10282887
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10304825
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoic acid;morpholin-4-ylazanide
CID 131718981
2-morpholin-4-ylethyl N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10101917
tert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-4-hydroxy-2-[(4-hydroxyphenyl)methyl]-6-phenylhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70048057
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18742696
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanamide
CID 11739138
N-[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 11810830
N-[(2R)-1-oxo-3-phenyl-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]morpholine-4-carboxamide
CID 124656040

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide?
The IUPAC name of N-[2-[[2-[(5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide (CID 67719030) is N-[2-[[2-[(5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[2-[[2-[(5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide?
The canonical SMILES for N-[2-[[2-[(5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide is CC(C)C(NC(=O)C(Cc1ccccc1)CC(O)C(N)Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(=O)N1CCOCC1.
What is the InChIKey of N-[2-[[2-[(5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide?
The InChIKey is RNLDSNDOUQOBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N5O6/c1-26(2)34(37(47)40-32(24-29-16-10-5-11-17-29)36(46)42-38(48)43-18-20-49-21-19-43)41-35(45)30(22-27-12-6-3-7-13-27)25-33(44)31(39)23-28-14-8-4-9-15-28/h3-17,26,30-34,44H,18-25,39H2,1-2H3,(H,40,47)(H,41,45)(H,42,46,48).
What are the key properties of N-[2-[[2-[(5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide?
N-[2-[[2-[(5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide has a molecular weight of 671.84 g/mol, XLogP of 2.60, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide is sourced from PubChem (CID 67719030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).