methyl 3-[5-[3-[(4-cyclopentyloxyphenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate

C36H47N5O7 — CID 164874240

IUPACmethyl 3-[5-[3-[(4-cyclopentyloxyphenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccc(OC2CCCC2)cc1)c1cc(-c2nnc(C3CCN(C(=O)OC)C3)o2)ccc1C
InChIInChI=1S/C36H47N5O7/c1-7-29(37-34(43)48-36(3,4)5)33(42)41(21-24-13-16-28(17-14-24)46-27-10-8-9-11-27)30-20-25(15-12-23(30)2)31-38-39-32(47-31)26-18-19-40(22-26)35(44)45-6/h12-17,20,26-27,29H,7-11,18-19,21-22H2,1-6H3,(H,37,43)/t26?,29-/m0/s1
InChIKeyMHKYDFCHUAVJBU-BTMGADRYSA-N
MW661.80 g/mol
LogP6.76
Rot. Bonds10

About methyl 3-[5-[3-[(4-cyclopentyloxyphenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate

methyl 3-[5-[3-[(4-cyclopentyloxyphenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 164874240) has the molecular formula C36H47N5O7 and a molecular weight of 661.80 g/mol. Its IUPAC name is methyl 3-[5-[3-[(4-cyclopentyloxyphenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-[3-[(4-cyclopentyloxyphenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID164874240
Molecular FormulaC36H47N5O7
Molecular Weight661.80 g/mol
Exact Mass661.35
IUPAC Namemethyl 3-[5-[3-[(4-cyclopentyloxyphenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccc(OC2CCCC2)cc1)c1cc(-c2nnc(C3CCN(C(=O)OC)C3)o2)ccc1C
InChIInChI=1S/C36H47N5O7/c1-7-29(37-34(43)48-36(3,4)5)33(42)41(21-24-13-16-28(17-14-24)46-27-10-8-9-11-27)30-20-25(15-12-23(30)2)31-38-39-32(47-31)26-18-19-40(22-26)35(44)45-6/h12-17,20,26-27,29H,7-11,18-19,21-22H2,1-6H3,(H,37,43)/t26?,29-/m0/s1
InChIKeyMHKYDFCHUAVJBU-BTMGADRYSA-N
XLogP6.76
TPSA136.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[5-[3-[(4-cyclopentyloxyphenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

methyl 3-[5-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 169274377
benzyl 3-[5-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 164873921
tert-butyl N-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-1,1,4-trioxo-7-(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 164874057
4-[4-[(2S)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylic acid
CID 91209214
tert-butyl 4-[5-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 154734223
tert-butyl 4-[5-amino-6-(4-cyclopentyloxyphenyl)-4-methyl-2-pyridinyl]piperidine-1-carboxylate
CID 130295435
(3S)-N-cyclohexyl-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxamide
CID 51137817
2-methoxy-1-[(3S)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 51137734
3-[4-[4-(1-methylpiperidin-4-yl)oxycyclohexyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71225022
1-O-cyclopentyl 5-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 57128737
1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 99963493
tert-butyl N-[(2S)-1-oxo-1-(4-pyridin-4-yloxypiperidin-1-yl)propan-2-yl]carbamate
CID 124727874

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[3-[(4-cyclopentyloxyphenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-[5-[3-[(4-cyclopentyloxyphenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (CID 164874240) is methyl 3-[5-[3-[(4-cyclopentyloxyphenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-[5-[3-[(4-cyclopentyloxyphenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-[5-[3-[(4-cyclopentyloxyphenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccc(OC2CCCC2)cc1)c1cc(-c2nnc(C3CCN(C(=O)OC)C3)o2)ccc1C.
What is the InChIKey of methyl 3-[5-[3-[(4-cyclopentyloxyphenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is MHKYDFCHUAVJBU-BTMGADRYSA-N. The full InChI is InChI=1S/C36H47N5O7/c1-7-29(37-34(43)48-36(3,4)5)33(42)41(21-24-13-16-28(17-14-24)46-27-10-8-9-11-27)30-20-25(15-12-23(30)2)31-38-39-32(47-31)26-18-19-40(22-26)35(44)45-6/h12-17,20,26-27,29H,7-11,18-19,21-22H2,1-6H3,(H,37,43)/t26?,29-/m0/s1.
What are the key properties of methyl 3-[5-[3-[(4-cyclopentyloxyphenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
methyl 3-[5-[3-[(4-cyclopentyloxyphenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 661.80 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[3-[(4-cyclopentyloxyphenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylphenyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164874240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).