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

C35H56N4O12Si — CID 11072696

IUPAC1-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
SMILESCOC(=O)[C@@H](CCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OC)C(=O)OCC[Si](C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H56N4O12Si/c1-23(36-33(45)50-22-24-14-11-10-12-15-24)29(41)38-27(31(43)48-6)18-19-28(40)37-26(32(44)49-20-21-52(7,8)9)17-13-16-25(30(42)47-5)39-34(46)51-35(2,3)4/h10-12,14-15,23,25-27H,13,16-22H2,1-9H3,(H,36,45)(H,37,40)(H,38,41)(H,39,46)/t23-,25+,26-,27+/m0/s1
InChIKeyJAJAYDRNIQGJBP-XERFRFFQSA-N
MW752.94 g/mol
LogP3.34
Rot. Bonds20

About 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

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 (PubChem CID 11072696) has the molecular formula C35H56N4O12Si and a molecular weight of 752.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID11072696
Molecular FormulaC35H56N4O12Si
Molecular Weight752.94 g/mol
Exact Mass752.37
IUPAC Name1-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
SMILESCOC(=O)[C@@H](CCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OC)C(=O)OCC[Si](C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H56N4O12Si/c1-23(36-33(45)50-22-24-14-11-10-12-15-24)29(41)38-27(31(43)48-6)18-19-28(40)37-26(32(44)49-20-21-52(7,8)9)17-13-16-25(30(42)47-5)39-34(46)51-35(2,3)4/h10-12,14-15,23,25-27H,13,16-22H2,1-9H3,(H,36,45)(H,37,40)(H,38,41)(H,39,46)/t23-,25+,26-,27+/m0/s1
InChIKeyJAJAYDRNIQGJBP-XERFRFFQSA-N
XLogP3.34
TPSA213.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.94
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]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-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
CID 11115101
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate
CID 134347217
5-O-benzyl 1-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanedioate
CID 118896855
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoate
CID 91530402
(2S)-2-[[(2S)-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-6-(phenylmethoxycarbonylamino)heptanoyl]amino]propanoic acid
CID 57139552
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 129388330
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoic acid
CID 69385572
benzyl (2R)-5-[[(2S)-3-(2-imino-3-methoxy-3-oxopropoxy)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 144998816
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 175819013

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-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]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-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate (CID 11072696) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H](CCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OC)C(=O)OCC[Si](C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is JAJAYDRNIQGJBP-XERFRFFQSA-N. The full InChI is InChI=1S/C35H56N4O12Si/c1-23(36-33(45)50-22-24-14-11-10-12-15-24)29(41)38-27(31(43)48-6)18-19-28(40)37-26(32(44)49-20-21-52(7,8)9)17-13-16-25(30(42)47-5)39-34(46)51-35(2,3)4/h10-12,14-15,23,25-27H,13,16-22H2,1-9H3,(H,36,45)(H,37,40)(H,38,41)(H,39,46)/t23-,25+,26-,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 752.94 g/mol, XLogP of 3.34, 20 rotatable bonds, 4 hydrogen bond donors, and 12 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-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate is sourced from PubChem (CID 11072696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).