methyl (2R)-2-[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-propylamino]phenyl]cyclopentane-1-carboxylate

C35H53ClN2O5Si — CID 54505672

IUPACmethyl (2R)-2-[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-propylamino]phenyl]cyclopentane-1-carboxylate
SMILESCCCN(c1ccc([C@@H]2CCCC2C(=O)OC)cc1)N(C(=O)OC(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C35H53ClN2O5Si/c1-11-22-37(28-20-18-25(19-21-28)29-16-13-17-30(29)32(39)41-8)38(33(40)43-34(2,3)4)31(26-14-12-15-27(36)23-26)24-42-44(9,10)35(5,6)7/h12,14-15,18-21,23,29-31H,11,13,16-17,22,24H2,1-10H3/t29-,30?,31?/m0/s1
InChIKeyYFMZGXKKUNJYBE-LRBNCQHVSA-N
MW645.36 g/mol
LogP9.53
Rot. Bonds11

About methyl (2R)-2-[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-propylamino]phenyl]cyclopentane-1-carboxylate

methyl (2R)-2-[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-propylamino]phenyl]cyclopentane-1-carboxylate (PubChem CID 54505672) has the molecular formula C35H53ClN2O5Si and a molecular weight of 645.36 g/mol. Its IUPAC name is methyl (2R)-2-[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-propylamino]phenyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-propylamino]phenyl]cyclopentane-1-carboxylate
PubChem CID54505672
Molecular FormulaC35H53ClN2O5Si
Molecular Weight645.36 g/mol
Exact Mass644.34
IUPAC Namemethyl (2R)-2-[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-propylamino]phenyl]cyclopentane-1-carboxylate
SMILESCCCN(c1ccc([C@@H]2CCCC2C(=O)OC)cc1)N(C(=O)OC(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C35H53ClN2O5Si/c1-11-22-37(28-20-18-25(19-21-28)29-16-13-17-30(29)32(39)41-8)38(33(40)43-34(2,3)4)31(26-14-12-15-27(36)23-26)24-42-44(9,10)35(5,6)7/h12,14-15,18-21,23,29-31H,11,13,16-17,22,24H2,1-10H3/t29-,30?,31?/m0/s1
InChIKeyYFMZGXKKUNJYBE-LRBNCQHVSA-N
XLogP9.53
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.36
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-propylamino]phenyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl (2R)-2-[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-propylamino]phenyl]cyclopentane-1-carboxylate (CID 54505672) is methyl (2R)-2-[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-propylamino]phenyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (2R)-2-[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-propylamino]phenyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl (2R)-2-[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-propylamino]phenyl]cyclopentane-1-carboxylate is CCCN(c1ccc([C@@H]2CCCC2C(=O)OC)cc1)N(C(=O)OC(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)c1cccc(Cl)c1.
What is the InChIKey of methyl (2R)-2-[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-propylamino]phenyl]cyclopentane-1-carboxylate?
The InChIKey is YFMZGXKKUNJYBE-LRBNCQHVSA-N. The full InChI is InChI=1S/C35H53ClN2O5Si/c1-11-22-37(28-20-18-25(19-21-28)29-16-13-17-30(29)32(39)41-8)38(33(40)43-34(2,3)4)31(26-14-12-15-27(36)23-26)24-42-44(9,10)35(5,6)7/h12,14-15,18-21,23,29-31H,11,13,16-17,22,24H2,1-10H3/t29-,30?,31?/m0/s1.
What are the key properties of methyl (2R)-2-[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-propylamino]phenyl]cyclopentane-1-carboxylate?
methyl (2R)-2-[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-propylamino]phenyl]cyclopentane-1-carboxylate has a molecular weight of 645.36 g/mol, XLogP of 9.53, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-propylamino]phenyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 54505672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).