(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

C31H37ClN6O6 — CID 70936816

IUPAC(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
SMILESCC(C)(C)C(Nc1nc2ccccc2o1)C(=O)N1C[C@H](Oc2ccc(Cl)cn2)C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O
InChIInChI=1S/C31H37ClN6O6/c1-31(2,3)26(37-30-36-20-9-4-5-10-23(20)44-30)29(42)38-16-19(43-24-12-11-18(32)15-34-24)14-22(38)28(41)35-21(25(39)27(33)40)13-17-7-6-8-17/h4-5,9-12,15,17,19,21-22,26H,6-8,13-14,16H2,1-3H3,(H2,33,40)(H,35,41)(H,36,37)/t19-,21?,22+,26?/m1/s1
InChIKeyAWGOSTASHVUCFD-XIHGORHBSA-N
MW625.13 g/mol
LogP3.48
Rot. Bonds11

About (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

(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 (PubChem CID 70936816) has the molecular formula C31H37ClN6O6 and a molecular weight of 625.13 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70936816
Molecular FormulaC31H37ClN6O6
Molecular Weight625.13 g/mol
Exact Mass624.25
IUPAC Name(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
SMILESCC(C)(C)C(Nc1nc2ccccc2o1)C(=O)N1C[C@H](Oc2ccc(Cl)cn2)C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O
InChIInChI=1S/C31H37ClN6O6/c1-31(2,3)26(37-30-36-20-9-4-5-10-23(20)44-30)29(42)38-16-19(43-24-12-11-18(32)15-34-24)14-22(38)28(41)35-21(25(39)27(33)40)13-17-7-6-8-17/h4-5,9-12,15,17,19,21-22,26H,6-8,13-14,16H2,1-3H3,(H2,33,40)(H,35,41)(H,36,37)/t19-,21?,22+,26?/m1/s1
InChIKeyAWGOSTASHVUCFD-XIHGORHBSA-N
XLogP3.48
TPSA169.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.13
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
CID 59024726
(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
(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[2-[[(2S)-2-cyclohexyl-2-[(5-methoxy-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 118074966
(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
(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
(3S,6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-3,3-dimethyl-2-([1,3]oxazolo[4,5-b]pyridin-2-ylamino)butanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide
CID 24772062
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
(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
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
(5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 59024735
(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 59551267

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)C(Nc1nc2ccccc2o1)C(=O)N1C[C@H](Oc2ccc(Cl)cn2)C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O.
What is the InChIKey of (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?
The InChIKey is AWGOSTASHVUCFD-XIHGORHBSA-N. The full InChI is InChI=1S/C31H37ClN6O6/c1-31(2,3)26(37-30-36-20-9-4-5-10-23(20)44-30)29(42)38-16-19(43-24-12-11-18(32)15-34-24)14-22(38)28(41)35-21(25(39)27(33)40)13-17-7-6-8-17/h4-5,9-12,15,17,19,21-22,26H,6-8,13-14,16H2,1-3H3,(H2,33,40)(H,35,41)(H,36,37)/t19-,21?,22+,26?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 625.13 g/mol, XLogP of 3.48, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70936816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).