1-O-methyl 7-O-(2-trimethylsilylethyl) (2R,6S)-6-[[(4R)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate

C32H51N3O11Si — CID 11115101

IUPAC1-O-methyl 7-O-(2-trimethylsilylethyl) (2R,6S)-6-[[(4R)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
SMILESCOC(=O)[C@@H](CCC(=O)N[C@@H](CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)C(=O)OCC[Si](C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H51N3O11Si/c1-32(2,3)46-31(41)35-23(27(37)42-4)15-12-16-24(29(39)44-19-20-47(6,7)8)33-26(36)18-17-25(28(38)43-5)34-30(40)45-21-22-13-10-9-11-14-22/h9-11,13-14,23-25H,12,15-21H2,1-8H3,(H,33,36)(H,34,40)(H,35,41)/t23-,24+,25-/m1/s1
InChIKeyANANZXAPTFLCLK-DSNGMDLFSA-N
MW681.86 g/mol
LogP3.84
Rot. Bonds18

About 1-O-methyl 7-O-(2-trimethylsilylethyl) (2R,6S)-6-[[(4R)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate

1-O-methyl 7-O-(2-trimethylsilylethyl) (2R,6S)-6-[[(4R)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate (PubChem CID 11115101) has the molecular formula C32H51N3O11Si and a molecular weight of 681.86 g/mol. Its IUPAC name is 1-O-methyl 7-O-(2-trimethylsilylethyl) (2R,6S)-6-[[(4R)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate.

Molecular Properties

Compound Name1-O-methyl 7-O-(2-trimethylsilylethyl) (2R,6S)-6-[[(4R)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
PubChem CID11115101
Molecular FormulaC32H51N3O11Si
Molecular Weight681.86 g/mol
Exact Mass681.33
IUPAC Name1-O-methyl 7-O-(2-trimethylsilylethyl) (2R,6S)-6-[[(4R)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
SMILESCOC(=O)[C@@H](CCC(=O)N[C@@H](CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)C(=O)OCC[Si](C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H51N3O11Si/c1-32(2,3)46-31(41)35-23(27(37)42-4)15-12-16-24(29(39)44-19-20-47(6,7)8)33-26(36)18-17-25(28(38)43-5)34-30(40)45-21-22-13-10-9-11-14-22/h9-11,13-14,23-25H,12,15-21H2,1-8H3,(H,33,36)(H,34,40)(H,35,41)/t23-,24+,25-/m1/s1
InChIKeyANANZXAPTFLCLK-DSNGMDLFSA-N
XLogP3.84
TPSA184.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.86
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-O-methyl 7-O-(2-trimethylsilylethyl) (2R,6S)-6-[[(4R)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate with MolForge

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Related Compounds

1-O-methyl 7-O-(2-trimethylsilylethyl) (2R,6S)-6-[[(4R)-5-methoxy-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
CID 11072696
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoate
CID 91530402
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoic acid
CID 69385572
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
methyl (2R)-5-[methyl-[(2S,3R)-1-oxo-3-phenylmethoxy-1-(2-trimethylsilylethoxy)butan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10769327
(2S)-2-[[(2S)-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-6-(phenylmethoxycarbonylamino)heptanoyl]amino]propanoic acid
CID 57139552
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]butanoic acid
CID 69387677
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 7-O-(2-trimethylsilylethyl) (2R,6S)-6-[[(4R)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate?
The IUPAC name of 1-O-methyl 7-O-(2-trimethylsilylethyl) (2R,6S)-6-[[(4R)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate (CID 11115101) is 1-O-methyl 7-O-(2-trimethylsilylethyl) (2R,6S)-6-[[(4R)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate.
What is the SMILES notation for 1-O-methyl 7-O-(2-trimethylsilylethyl) (2R,6S)-6-[[(4R)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate?
The canonical SMILES for 1-O-methyl 7-O-(2-trimethylsilylethyl) (2R,6S)-6-[[(4R)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate is COC(=O)[C@@H](CCC(=O)N[C@@H](CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)C(=O)OCC[Si](C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of 1-O-methyl 7-O-(2-trimethylsilylethyl) (2R,6S)-6-[[(4R)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate?
The InChIKey is ANANZXAPTFLCLK-DSNGMDLFSA-N. The full InChI is InChI=1S/C32H51N3O11Si/c1-32(2,3)46-31(41)35-23(27(37)42-4)15-12-16-24(29(39)44-19-20-47(6,7)8)33-26(36)18-17-25(28(38)43-5)34-30(40)45-21-22-13-10-9-11-14-22/h9-11,13-14,23-25H,12,15-21H2,1-8H3,(H,33,36)(H,34,40)(H,35,41)/t23-,24+,25-/m1/s1.
What are the key properties of 1-O-methyl 7-O-(2-trimethylsilylethyl) (2R,6S)-6-[[(4R)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate?
1-O-methyl 7-O-(2-trimethylsilylethyl) (2R,6S)-6-[[(4R)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate has a molecular weight of 681.86 g/mol, XLogP of 3.84, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 7-O-(2-trimethylsilylethyl) (2R,6S)-6-[[(4R)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate is sourced from PubChem (CID 11115101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).