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

C42H64N4O10 — CID 99662039

IUPACbenzyl (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
SMILESCC(C)C[C@H](NC(=O)CN1CCOCCOCCN(CC(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)CCOCCOCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C42H64N4O10/c1-33(2)27-37(41(49)55-31-35-11-7-5-8-12-35)43-39(47)29-45-15-19-51-23-25-53-21-17-46(18-22-54-26-24-52-20-16-45)30-40(48)44-38(28-34(3)4)42(50)56-32-36-13-9-6-10-14-36/h5-14,33-34,37-38H,15-32H2,1-4H3,(H,43,47)(H,44,48)/t37-,38-/m0/s1
InChIKeyGDIAHGPCEYUXAL-UWXQCODUSA-N
MW784.99 g/mol
LogP3.22
Rot. Bonds16

About 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

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 (PubChem CID 99662039) has the molecular formula C42H64N4O10 and a molecular weight of 784.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID99662039
Molecular FormulaC42H64N4O10
Molecular Weight784.99 g/mol
Exact Mass784.46
IUPAC Namebenzyl (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
SMILESCC(C)C[C@H](NC(=O)CN1CCOCCOCCN(CC(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)CCOCCOCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C42H64N4O10/c1-33(2)27-37(41(49)55-31-35-11-7-5-8-12-35)43-39(47)29-45-15-19-51-23-25-53-21-17-46(18-22-54-26-24-52-20-16-45)30-40(48)44-38(28-34(3)4)42(50)56-32-36-13-9-6-10-14-36/h5-14,33-34,37-38H,15-32H2,1-4H3,(H,43,47)(H,44,48)/t37-,38-/m0/s1
InChIKeyGDIAHGPCEYUXAL-UWXQCODUSA-N
XLogP3.22
TPSA154.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.99
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoate
CID 118247954
benzyl 3-(difluoromethoxy)-2-[[2-[[3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 123235425
benzyl (2S)-2-[[2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-2-(difluoromethoxysulfanyl)acetyl]amino]-4-methylpentanoate
CID 144576374
(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid
CID 118673135
benzyl (2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoate;methane;methanol;2-morpholin-4-ylacetic acid;(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoic acid
CID 157257286
(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoic acid
CID 90040549
benzyl (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 118247689
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 163774011
N-[(2S)-1-[(1-ethoxy-6-methyl-3-oxoheptan-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide
CID 129147912
benzyl (2S,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate
CID 158055447
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)CN1CCOCCOCCN(CC(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)CCOCCOCC1)C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is GDIAHGPCEYUXAL-UWXQCODUSA-N. The full InChI is InChI=1S/C42H64N4O10/c1-33(2)27-37(41(49)55-31-35-11-7-5-8-12-35)43-39(47)29-45-15-19-51-23-25-53-21-17-46(18-22-54-26-24-52-20-16-45)30-40(48)44-38(28-34(3)4)42(50)56-32-36-13-9-6-10-14-36/h5-14,33-34,37-38H,15-32H2,1-4H3,(H,43,47)(H,44,48)/t37-,38-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 784.99 g/mol, XLogP of 3.22, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99662039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).