methyl 2-[[(E,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[[(E,3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]sulfonylamino]but-1-enyl]sulfonylamino]acetate

C34H51N3O9S2Si — CID 10723687

IUPACmethyl 2-[[(E,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[[(E,3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]sulfonylamino]but-1-enyl]sulfonylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)/C=C/[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NS(=O)(=O)/C=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C34H51N3O9S2Si/c1-26(2)30(36-32(39)46-33(3,4)5)21-23-48(42,43)37-27(20-22-47(40,41)35-24-31(38)44-9)25-45-49(34(6,7)8,28-16-12-10-13-17-28)29-18-14-11-15-19-29/h10-23,26-27,30,35,37H,24-25H2,1-9H3,(H,36,39)/b22-20+,23-21+/t27-,30-/m1/s1
InChIKeySFFGSWGTXDIECT-LQHVDJBRSA-N
MW738.01 g/mol
LogP3.52
Rot. Bonds16

About methyl 2-[[(E,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[[(E,3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]sulfonylamino]but-1-enyl]sulfonylamino]acetate

methyl 2-[[(E,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[[(E,3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]sulfonylamino]but-1-enyl]sulfonylamino]acetate (PubChem CID 10723687) has the molecular formula C34H51N3O9S2Si and a molecular weight of 738.01 g/mol. Its IUPAC name is methyl 2-[[(E,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[[(E,3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]sulfonylamino]but-1-enyl]sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[[(E,3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]sulfonylamino]but-1-enyl]sulfonylamino]acetate
PubChem CID10723687
Molecular FormulaC34H51N3O9S2Si
Molecular Weight738.01 g/mol
Exact Mass737.28
IUPAC Namemethyl 2-[[(E,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[[(E,3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]sulfonylamino]but-1-enyl]sulfonylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)/C=C/[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NS(=O)(=O)/C=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C34H51N3O9S2Si/c1-26(2)30(36-32(39)46-33(3,4)5)21-23-48(42,43)37-27(20-22-47(40,41)35-24-31(38)44-9)25-45-49(34(6,7)8,28-16-12-10-13-17-28)29-18-14-11-15-19-29/h10-23,26-27,30,35,37H,24-25H2,1-9H3,(H,36,39)/b22-20+,23-21+/t27-,30-/m1/s1
InChIKeySFFGSWGTXDIECT-LQHVDJBRSA-N
XLogP3.52
TPSA166.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.01
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[[(E,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[[(E,3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]sulfonylamino]but-1-enyl]sulfonylamino]acetate with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ene-1-sulfonate
CID 23240416
tert-butyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-oxopropan-2-yl]carbamate
CID 23240415
tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate
CID 70063311
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175198201
tert-butyl N-[4-[tert-butyl(diphenyl)silyl]oxy-1-iodo-3-methoxybutan-2-yl]carbamate
CID 175133439
tert-butyl N-[(2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methyl-5-oxohexan-2-yl]carbamate
CID 102155717
tert-butyl N-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-1-pyrimidin-2-ylbutan-2-yl]carbamate
CID 140879308
methyl (4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentanoate
CID 11025490
methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate
CID 11749095
benzyl (2R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 45142389
9-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 138985529
3-[tert-butyl(diphenyl)silyl]oxy-2-(methylamino)propanoic acid
CID 86196394

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[[(E,3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]sulfonylamino]but-1-enyl]sulfonylamino]acetate?
The IUPAC name of methyl 2-[[(E,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[[(E,3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]sulfonylamino]but-1-enyl]sulfonylamino]acetate (CID 10723687) is methyl 2-[[(E,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[[(E,3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]sulfonylamino]but-1-enyl]sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[[(E,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[[(E,3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]sulfonylamino]but-1-enyl]sulfonylamino]acetate?
The canonical SMILES for methyl 2-[[(E,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[[(E,3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]sulfonylamino]but-1-enyl]sulfonylamino]acetate is COC(=O)CNS(=O)(=O)/C=C/[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NS(=O)(=O)/C=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl 2-[[(E,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[[(E,3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]sulfonylamino]but-1-enyl]sulfonylamino]acetate?
The InChIKey is SFFGSWGTXDIECT-LQHVDJBRSA-N. The full InChI is InChI=1S/C34H51N3O9S2Si/c1-26(2)30(36-32(39)46-33(3,4)5)21-23-48(42,43)37-27(20-22-47(40,41)35-24-31(38)44-9)25-45-49(34(6,7)8,28-16-12-10-13-17-28)29-18-14-11-15-19-29/h10-23,26-27,30,35,37H,24-25H2,1-9H3,(H,36,39)/b22-20+,23-21+/t27-,30-/m1/s1.
What are the key properties of methyl 2-[[(E,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[[(E,3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]sulfonylamino]but-1-enyl]sulfonylamino]acetate?
methyl 2-[[(E,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[[(E,3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]sulfonylamino]but-1-enyl]sulfonylamino]acetate has a molecular weight of 738.01 g/mol, XLogP of 3.52, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[[(E,3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]sulfonylamino]but-1-enyl]sulfonylamino]acetate is sourced from PubChem (CID 10723687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).