methyl 1-[[1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]piperidin-1-yl]phenyl]cyclopropyl]carbamoylsulfonylmethyl]cyclopropane-1-carboxylate

C34H40N4O8S — CID 178075867

IUPACmethyl 1-[[1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]piperidin-1-yl]phenyl]cyclopropyl]carbamoylsulfonylmethyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(CS(=O)(=O)C(=O)NC2(c3ccc(N4CCC(c5onc(C)c5NC(=O)O[C@H](C)c5ccccc5)CC4)cc3)CC2)CC1
InChIInChI=1S/C34H40N4O8S/c1-22-28(35-31(40)45-23(2)24-7-5-4-6-8-24)29(46-37-22)25-13-19-38(20-14-25)27-11-9-26(10-12-27)34(17-18-34)36-32(41)47(42,43)21-33(15-16-33)30(39)44-3/h4-12,23,25H,13-21H2,1-3H3,(H,35,40)(H,36,41)/t23-/m1/s1
InChIKeyZFHLPFKIPYMIDU-HSZRJFAPSA-N
MW664.78 g/mol
LogP5.74
Rot. Bonds10

About methyl 1-[[1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]piperidin-1-yl]phenyl]cyclopropyl]carbamoylsulfonylmethyl]cyclopropane-1-carboxylate

methyl 1-[[1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]piperidin-1-yl]phenyl]cyclopropyl]carbamoylsulfonylmethyl]cyclopropane-1-carboxylate (PubChem CID 178075867) has the molecular formula C34H40N4O8S and a molecular weight of 664.78 g/mol. Its IUPAC name is methyl 1-[[1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]piperidin-1-yl]phenyl]cyclopropyl]carbamoylsulfonylmethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]piperidin-1-yl]phenyl]cyclopropyl]carbamoylsulfonylmethyl]cyclopropane-1-carboxylate
PubChem CID178075867
Molecular FormulaC34H40N4O8S
Molecular Weight664.78 g/mol
Exact Mass664.26
IUPAC Namemethyl 1-[[1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]piperidin-1-yl]phenyl]cyclopropyl]carbamoylsulfonylmethyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(CS(=O)(=O)C(=O)NC2(c3ccc(N4CCC(c5onc(C)c5NC(=O)O[C@H](C)c5ccccc5)CC4)cc3)CC2)CC1
InChIInChI=1S/C34H40N4O8S/c1-22-28(35-31(40)45-23(2)24-7-5-4-6-8-24)29(46-37-22)25-13-19-38(20-14-25)27-11-9-26(10-12-27)34(17-18-34)36-32(41)47(42,43)21-33(15-16-33)30(39)44-3/h4-12,23,25H,13-21H2,1-3H3,(H,35,40)(H,36,41)/t23-/m1/s1
InChIKeyZFHLPFKIPYMIDU-HSZRJFAPSA-N
XLogP5.74
TPSA157.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.78
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 1-[[1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]piperidin-1-yl]phenyl]cyclopropyl]carbamoylsulfonylmethyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 172622712
[(1R)-1-phenylethyl] N-[3-methyl-5-[1-(2'-methylsulfonyl-3'-oxospiro[cyclopropane-1,4'-isoquinolin-2-ium]-7'-yl)piperidin-4-yl]-1,2-oxazol-4-yl]carbamate
CID 172622701
[(1R)-1-phenylethyl] N-[5-[4-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-1-yl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 172622690
1-[4-[6-[3-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 172622759
methyl 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylate
CID 71266249
1-[4-[4-[5-methyl-4-(1-phenylethoxycarbonylamino)-1H-pyrazol-3-yl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid
CID 71265607
[(1R)-1-phenylethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate
CID 172622793
[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate
CID 89449026
[(1R)-1-(2-methylphenyl)ethyl] N-[3-methyl-5-[2-[4-[1-[methyl(methylsulfonyl)carbamoyl]cyclopropyl]phenyl]-2-azaspiro[3.3]heptan-6-yl]-1,2-oxazol-4-yl]carbamate
CID 172622790
methyl 2-[1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropyl]acetate
CID 90299139
1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266417
ethyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylate
CID 66660334

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]piperidin-1-yl]phenyl]cyclopropyl]carbamoylsulfonylmethyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]piperidin-1-yl]phenyl]cyclopropyl]carbamoylsulfonylmethyl]cyclopropane-1-carboxylate (CID 178075867) is methyl 1-[[1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]piperidin-1-yl]phenyl]cyclopropyl]carbamoylsulfonylmethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]piperidin-1-yl]phenyl]cyclopropyl]carbamoylsulfonylmethyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]piperidin-1-yl]phenyl]cyclopropyl]carbamoylsulfonylmethyl]cyclopropane-1-carboxylate is COC(=O)C1(CS(=O)(=O)C(=O)NC2(c3ccc(N4CCC(c5onc(C)c5NC(=O)O[C@H](C)c5ccccc5)CC4)cc3)CC2)CC1.
What is the InChIKey of methyl 1-[[1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]piperidin-1-yl]phenyl]cyclopropyl]carbamoylsulfonylmethyl]cyclopropane-1-carboxylate?
The InChIKey is ZFHLPFKIPYMIDU-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H40N4O8S/c1-22-28(35-31(40)45-23(2)24-7-5-4-6-8-24)29(46-37-22)25-13-19-38(20-14-25)27-11-9-26(10-12-27)34(17-18-34)36-32(41)47(42,43)21-33(15-16-33)30(39)44-3/h4-12,23,25H,13-21H2,1-3H3,(H,35,40)(H,36,41)/t23-/m1/s1.
What are the key properties of methyl 1-[[1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]piperidin-1-yl]phenyl]cyclopropyl]carbamoylsulfonylmethyl]cyclopropane-1-carboxylate?
methyl 1-[[1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]piperidin-1-yl]phenyl]cyclopropyl]carbamoylsulfonylmethyl]cyclopropane-1-carboxylate has a molecular weight of 664.78 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]piperidin-1-yl]phenyl]cyclopropyl]carbamoylsulfonylmethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 178075867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).