(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

C36H51N5O8 — CID 138666690

IUPAC(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
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)C(C)(O)CO
InChIInChI=1S/C36H51N5O8/c1-25(2)20-29(33(45)36(3,48)24-42)40-35(47)30(21-27-12-8-5-9-13-27)39-31(43)22-37-34(46)28(15-14-26-10-6-4-7-11-26)38-32(44)23-41-16-18-49-19-17-41/h4-13,25,28-30,42,48H,14-24H2,1-3H3,(H,37,46)(H,38,44)(H,39,43)(H,40,47)/t28-,29+,30-,36?/m0/s1
InChIKeyNTSNZDGOAIHDAV-ZPBGWZCNSA-N
MW681.83 g/mol
LogP0.12
Rot. Bonds19

About (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

(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 (PubChem CID 138666690) has the molecular formula C36H51N5O8 and a molecular weight of 681.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138666690
Molecular FormulaC36H51N5O8
Molecular Weight681.83 g/mol
Exact Mass681.37
IUPAC Name(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
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)C(C)(O)CO
InChIInChI=1S/C36H51N5O8/c1-25(2)20-29(33(45)36(3,48)24-42)40-35(47)30(21-27-12-8-5-9-13-27)39-31(43)22-37-34(46)28(15-14-26-10-6-4-7-11-26)38-32(44)23-41-16-18-49-19-17-41/h4-13,25,28-30,42,48H,14-24H2,1-3H3,(H,37,46)(H,38,44)(H,39,43)(H,40,47)/t28-,29+,30-,36?/m0/s1
InChIKeyNTSNZDGOAIHDAV-ZPBGWZCNSA-N
XLogP0.12
TPSA186.40 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.83
LogP ≤ 50.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-[(2S)-1-[[(4R)-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 138666689
(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
(2S)-N-[(2S)-1-[[(2S,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;hydrochloride
CID 171394493
(2S)-N-[(2S)-1-[[(4S)-1-chloro-2-hydroxy-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 138665311
(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
N-[(2S)-1-[[(4S)-1-(benzotriazol-1-yloxy)-2-hydroxy-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 134212932
N-[(2S)-1-[[1-(benzotriazol-1-yloxy)-2-hydroxy-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 134557994
[(3R,5S)-3-hydroxy-2,3,7-trimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-2-yl] sulfite
CID 134557970
(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
(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid
CID 118673135

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)C(C)(O)CO.
What is the InChIKey of (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?
The InChIKey is NTSNZDGOAIHDAV-ZPBGWZCNSA-N. The full InChI is InChI=1S/C36H51N5O8/c1-25(2)20-29(33(45)36(3,48)24-42)40-35(47)30(21-27-12-8-5-9-13-27)39-31(43)22-37-34(46)28(15-14-26-10-6-4-7-11-26)38-32(44)23-41-16-18-49-19-17-41/h4-13,25,28-30,42,48H,14-24H2,1-3H3,(H,37,46)(H,38,44)(H,39,43)(H,40,47)/t28-,29+,30-,36?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 681.83 g/mol, XLogP of 0.12, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138666690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).