2-trimethylsilylethyl N-[(2R,3S)-2-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate

C38H61N3O10Si — CID 10700238

IUPAC2-trimethylsilylethyl N-[(2R,3S)-2-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H](O)[C@H](Cc1ccc(OCCO)cc1)NC(=O)OC(C)(C)C)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C38H61N3O10Si/c1-37(2,3)50-34(45)39-30(23-27-13-11-10-12-14-27)32(43)25-41(36(47)49-21-22-52(7,8)9)26-33(44)31(40-35(46)51-38(4,5)6)24-28-15-17-29(18-16-28)48-20-19-42/h10-18,30-33,42-44H,19-26H2,1-9H3,(H,39,45)(H,40,46)/t30-,31-,32+,33+/m0/s1
InChIKeyAFWDVDDFHXKKGJ-UYEZAFAQSA-N
MW748.00 g/mol
LogP5.13
Rot. Bonds18

About 2-trimethylsilylethyl N-[(2R,3S)-2-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate

2-trimethylsilylethyl N-[(2R,3S)-2-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate (PubChem CID 10700238) has the molecular formula C38H61N3O10Si and a molecular weight of 748.00 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[(2R,3S)-2-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate.

Molecular Properties

Compound Name2-trimethylsilylethyl N-[(2R,3S)-2-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate
PubChem CID10700238
Molecular FormulaC38H61N3O10Si
Molecular Weight748.00 g/mol
Exact Mass747.41
IUPAC Name2-trimethylsilylethyl N-[(2R,3S)-2-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H](O)[C@H](Cc1ccc(OCCO)cc1)NC(=O)OC(C)(C)C)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C38H61N3O10Si/c1-37(2,3)50-34(45)39-30(23-27-13-11-10-12-14-27)32(43)25-41(36(47)49-21-22-52(7,8)9)26-33(44)31(40-35(46)51-38(4,5)6)24-28-15-17-29(18-16-28)48-20-19-42/h10-18,30-33,42-44H,19-26H2,1-9H3,(H,39,45)(H,40,46)/t30-,31-,32+,33+/m0/s1
InChIKeyAFWDVDDFHXKKGJ-UYEZAFAQSA-N
XLogP5.13
TPSA176.12 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.00
LogP ≤ 55.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl N-[(2R,3S)-2-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate with MolForge

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Related Compounds

benzyl N-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butyl]-N-[(2S)-2-methylbutyl]carbamate
CID 166867622
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-4-[4-(2-methoxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57026878
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 57067699
3-[4-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]propanoic acid
CID 5327442
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-4-[4-(4-methoxybutoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57150859
benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59031962
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352
tert-butyl N-[(2S)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-[4-(2-pyridin-3-yloxyethoxy)phenyl]butan-2-yl]carbamate
CID 57213628
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665
CID 89390063
CID 89390063

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[(2R,3S)-2-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate?
The IUPAC name of 2-trimethylsilylethyl N-[(2R,3S)-2-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate (CID 10700238) is 2-trimethylsilylethyl N-[(2R,3S)-2-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate.
What is the SMILES notation for 2-trimethylsilylethyl N-[(2R,3S)-2-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate?
The canonical SMILES for 2-trimethylsilylethyl N-[(2R,3S)-2-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H](O)[C@H](Cc1ccc(OCCO)cc1)NC(=O)OC(C)(C)C)C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl N-[(2R,3S)-2-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate?
The InChIKey is AFWDVDDFHXKKGJ-UYEZAFAQSA-N. The full InChI is InChI=1S/C38H61N3O10Si/c1-37(2,3)50-34(45)39-30(23-27-13-11-10-12-14-27)32(43)25-41(36(47)49-21-22-52(7,8)9)26-33(44)31(40-35(46)51-38(4,5)6)24-28-15-17-29(18-16-28)48-20-19-42/h10-18,30-33,42-44H,19-26H2,1-9H3,(H,39,45)(H,40,46)/t30-,31-,32+,33+/m0/s1.
What are the key properties of 2-trimethylsilylethyl N-[(2R,3S)-2-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate?
2-trimethylsilylethyl N-[(2R,3S)-2-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate has a molecular weight of 748.00 g/mol, XLogP of 5.13, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl N-[(2R,3S)-2-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate is sourced from PubChem (CID 10700238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).