(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-cyclobutyl-1-oxo-1-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]pyrrolidine-2-carboxamide

C38H50ClN7O6 — CID 59551407

IUPAC(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-cyclobutyl-1-oxo-1-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H](Oc2ccc(Cl)cn2)C[C@H]1C(=O)NC(CC1CCC1)C(=O)c1noc(CCc2ccccc2)n1)C(C)(C)C
InChIInChI=1S/C38H50ClN7O6/c1-37(2,3)32(43-36(50)44-38(4,5)6)35(49)46-22-26(51-29-18-16-25(39)21-40-29)20-28(46)34(48)41-27(19-24-13-10-14-24)31(47)33-42-30(52-45-33)17-15-23-11-8-7-9-12-23/h7-9,11-12,16,18,21,24,26-28,32H,10,13-15,17,19-20,22H2,1-6H3,(H,41,48)(H2,43,44,50)/t26-,27?,28+,32-/m1/s1
InChIKeyMHFYIJYBZSRKGE-IPTFVEKFSA-N
MW736.31 g/mol
LogP5.32
Rot. Bonds13

About (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-cyclobutyl-1-oxo-1-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-cyclobutyl-1-oxo-1-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 59551407) has the molecular formula C38H50ClN7O6 and a molecular weight of 736.31 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-cyclobutyl-1-oxo-1-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-cyclobutyl-1-oxo-1-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]pyrrolidine-2-carboxamide
PubChem CID59551407
Molecular FormulaC38H50ClN7O6
Molecular Weight736.31 g/mol
Exact Mass735.35
IUPAC Name(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-cyclobutyl-1-oxo-1-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H](Oc2ccc(Cl)cn2)C[C@H]1C(=O)NC(CC1CCC1)C(=O)c1noc(CCc2ccccc2)n1)C(C)(C)C
InChIInChI=1S/C38H50ClN7O6/c1-37(2,3)32(43-36(50)44-38(4,5)6)35(49)46-22-26(51-29-18-16-25(39)21-40-29)20-28(46)34(48)41-27(19-24-13-10-14-24)31(47)33-42-30(52-45-33)17-15-23-11-8-7-9-12-23/h7-9,11-12,16,18,21,24,26-28,32H,10,13-15,17,19-20,22H2,1-6H3,(H,41,48)(H2,43,44,50)/t26-,27?,28+,32-/m1/s1
InChIKeyMHFYIJYBZSRKGE-IPTFVEKFSA-N
XLogP5.32
TPSA168.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.31
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-cyclobutyl-1-oxo-1-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2R,4R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxamide
CID 24772245
(2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxamide
CID 70936816
(2S,4S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide
CID 130438377
N'-[(1S)-2-[[(2S)-1-[(4R)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N-cyclopropyloxamide
CID 11274277
(4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carboxamide
CID 143781027
(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 59024710
(4R)-1-[2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
CID 70309532
methyl N-[(2S)-1-[[(1S)-2-[[(2S)-1-[(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 59716961
(2R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2R)-2-[[(2S)-2-cyclohexyl-2-[(1-methylpiperidin-4-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
CID 24771890
(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclobutyl-2-deuterio-3,4-dioxopentan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;N-[(1S)-2-[[(2S)-1-[(4R)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(3S)-1-(cyclopropylamino)-3-deuterio-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide;methane
CID 160568533
(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 159163821
(2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 68736981

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-cyclobutyl-1-oxo-1-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-cyclobutyl-1-oxo-1-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]pyrrolidine-2-carboxamide (CID 59551407) is (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-cyclobutyl-1-oxo-1-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-cyclobutyl-1-oxo-1-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-cyclobutyl-1-oxo-1-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]pyrrolidine-2-carboxamide is CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H](Oc2ccc(Cl)cn2)C[C@H]1C(=O)NC(CC1CCC1)C(=O)c1noc(CCc2ccccc2)n1)C(C)(C)C.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-cyclobutyl-1-oxo-1-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is MHFYIJYBZSRKGE-IPTFVEKFSA-N. The full InChI is InChI=1S/C38H50ClN7O6/c1-37(2,3)32(43-36(50)44-38(4,5)6)35(49)46-22-26(51-29-18-16-25(39)21-40-29)20-28(46)34(48)41-27(19-24-13-10-14-24)31(47)33-42-30(52-45-33)17-15-23-11-8-7-9-12-23/h7-9,11-12,16,18,21,24,26-28,32H,10,13-15,17,19-20,22H2,1-6H3,(H,41,48)(H2,43,44,50)/t26-,27?,28+,32-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-cyclobutyl-1-oxo-1-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-cyclobutyl-1-oxo-1-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 736.31 g/mol, XLogP of 5.32, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-cyclobutyl-1-oxo-1-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59551407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).