[(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[(1-pentan-3-yltriazol-4-yl)methoxy]acetate

C36H62N8O9 — CID 134557948

IUPAC[(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[(1-pentan-3-yltriazol-4-yl)methoxy]acetate
SMILESCCC(CC)n1cc(COCC(=O)OC(C)(CC)C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CN2CCOCC2)nn1
InChIInChI=1S/C36H62N8O9/c1-9-27(10-2)44-20-26(41-42-44)22-52-23-33(48)53-36(8,11-3)34(49)28(16-24(4)5)39-31(46)19-38-35(50)29(17-25(6)7)40-30(45)18-37-32(47)21-43-12-14-51-15-13-43/h20,24-25,27-29H,9-19,21-23H2,1-8H3,(H,37,47)(H,38,50)(H,39,46)(H,40,45)/t28-,29-,36?/m0/s1
InChIKeyXOFHPVOACOQMOL-NPPSSSKMSA-N
MW750.94 g/mol
LogP1.06
Rot. Bonds24

About [(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[(1-pentan-3-yltriazol-4-yl)methoxy]acetate

[(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[(1-pentan-3-yltriazol-4-yl)methoxy]acetate (PubChem CID 134557948) has the molecular formula C36H62N8O9 and a molecular weight of 750.94 g/mol. Its IUPAC name is [(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[(1-pentan-3-yltriazol-4-yl)methoxy]acetate.

Molecular Properties

Compound Name[(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[(1-pentan-3-yltriazol-4-yl)methoxy]acetate
PubChem CID134557948
Molecular FormulaC36H62N8O9
Molecular Weight750.94 g/mol
Exact Mass750.46
IUPAC Name[(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[(1-pentan-3-yltriazol-4-yl)methoxy]acetate
SMILESCCC(CC)n1cc(COCC(=O)OC(C)(CC)C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CN2CCOCC2)nn1
InChIInChI=1S/C36H62N8O9/c1-9-27(10-2)44-20-26(41-42-44)22-52-23-33(48)53-36(8,11-3)34(49)28(16-24(4)5)39-31(46)19-38-35(50)29(17-25(6)7)40-30(45)18-37-32(47)21-43-12-14-51-15-13-43/h20,24-25,27-29H,9-19,21-23H2,1-8H3,(H,37,47)(H,38,50)(H,39,46)(H,40,45)/t28-,29-,36?/m0/s1
InChIKeyXOFHPVOACOQMOL-NPPSSSKMSA-N
XLogP1.06
TPSA212.18 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.94
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze [(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[(1-pentan-3-yltriazol-4-yl)methoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

[(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate
CID 134212975
[(5S)-3,7-dimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-3-yl] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate
CID 134212888
[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[[2-[[1-[tris[4-[[2-[[2-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethyl]amino]-2-oxoethoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]acetyl]amino]acetate
CID 162088952
[(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-fluoro-3-[3-(2H-triazol-4-yl)propanoyl]benzenesulfonate
CID 134212987
[(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate
CID 134212979
(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
[(3R,5S)-3,7-dimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-3-yl] (4-ethynylphenyl)methyl carbonate
CID 134212931
2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]propanamide
CID 123676891
[(4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] pent-4-ynoate
CID 134212996
(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoic acid
CID 90040549
benzyl (2S)-4-methyl-2-[[2-[16-[2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate
CID 99662039
[(4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] 3-(pent-4-ynoylamino)propanoate
CID 134212962

Frequently Asked Questions

What is the IUPAC name of [(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[(1-pentan-3-yltriazol-4-yl)methoxy]acetate?
The IUPAC name of [(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[(1-pentan-3-yltriazol-4-yl)methoxy]acetate (CID 134557948) is [(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[(1-pentan-3-yltriazol-4-yl)methoxy]acetate.
What is the SMILES notation for [(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[(1-pentan-3-yltriazol-4-yl)methoxy]acetate?
The canonical SMILES for [(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[(1-pentan-3-yltriazol-4-yl)methoxy]acetate is CCC(CC)n1cc(COCC(=O)OC(C)(CC)C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CN2CCOCC2)nn1.
What is the InChIKey of [(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[(1-pentan-3-yltriazol-4-yl)methoxy]acetate?
The InChIKey is XOFHPVOACOQMOL-NPPSSSKMSA-N. The full InChI is InChI=1S/C36H62N8O9/c1-9-27(10-2)44-20-26(41-42-44)22-52-23-33(48)53-36(8,11-3)34(49)28(16-24(4)5)39-31(46)19-38-35(50)29(17-25(6)7)40-30(45)18-37-32(47)21-43-12-14-51-15-13-43/h20,24-25,27-29H,9-19,21-23H2,1-8H3,(H,37,47)(H,38,50)(H,39,46)(H,40,45)/t28-,29-,36?/m0/s1.
What are the key properties of [(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[(1-pentan-3-yltriazol-4-yl)methoxy]acetate?
[(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[(1-pentan-3-yltriazol-4-yl)methoxy]acetate has a molecular weight of 750.94 g/mol, XLogP of 1.06, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[(1-pentan-3-yltriazol-4-yl)methoxy]acetate is sourced from PubChem (CID 134557948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).