(3R,5S)-5-[(5-chloro-2-pyridinyl)oxy]-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxamide

C27H37ClN4O5 — CID 91131195

IUPAC(3R,5S)-5-[(5-chloro-2-pyridinyl)oxy]-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxamide
SMILESCC(C)(C)CC(=O)N1C[C@H](C(=O)N[C@@H](CC2CCC2)C(=O)C(=O)NC2CC2)C[C@@H]1Oc1ccc(Cl)cn1
InChIInChI=1S/C27H37ClN4O5/c1-27(2,3)13-22(33)32-15-17(12-23(32)37-21-10-7-18(28)14-29-21)25(35)31-20(11-16-5-4-6-16)24(34)26(36)30-19-8-9-19/h7,10,14,16-17,19-20,23H,4-6,8-9,11-13,15H2,1-3H3,(H,30,36)(H,31,35)/t17-,20+,23+/m1/s1
InChIKeyGJNKUUZYBOWSKO-MONBJTKQSA-N
MW533.07 g/mol
LogP3.25
Rot. Bonds10

About (3R,5S)-5-[(5-chloro-2-pyridinyl)oxy]-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxamide

(3R,5S)-5-[(5-chloro-2-pyridinyl)oxy]-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxamide (PubChem CID 91131195) has the molecular formula C27H37ClN4O5 and a molecular weight of 533.07 g/mol. Its IUPAC name is (3R,5S)-5-[(5-chloro-2-pyridinyl)oxy]-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-5-[(5-chloro-2-pyridinyl)oxy]-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxamide
PubChem CID91131195
Molecular FormulaC27H37ClN4O5
Molecular Weight533.07 g/mol
Exact Mass532.25
IUPAC Name(3R,5S)-5-[(5-chloro-2-pyridinyl)oxy]-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxamide
SMILESCC(C)(C)CC(=O)N1C[C@H](C(=O)N[C@@H](CC2CCC2)C(=O)C(=O)NC2CC2)C[C@@H]1Oc1ccc(Cl)cn1
InChIInChI=1S/C27H37ClN4O5/c1-27(2,3)13-22(33)32-15-17(12-23(32)37-21-10-7-18(28)14-29-21)25(35)31-20(11-16-5-4-6-16)24(34)26(36)30-19-8-9-19/h7,10,14,16-17,19-20,23H,4-6,8-9,11-13,15H2,1-3H3,(H,30,36)(H,31,35)/t17-,20+,23+/m1/s1
InChIKeyGJNKUUZYBOWSKO-MONBJTKQSA-N
XLogP3.25
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.07
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,5S)-5-[(5-chloro-2-pyridinyl)oxy]-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxamide with MolForge

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Related Compounds

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
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
(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
N-[(1S)-2-[[(2S)-1-[(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
CID 11354717
(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]pyrrolidine-2-carboxamide
CID 158390516
(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)-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,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)-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
(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
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 123706595

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[(5-chloro-2-pyridinyl)oxy]-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,5S)-5-[(5-chloro-2-pyridinyl)oxy]-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxamide (CID 91131195) is (3R,5S)-5-[(5-chloro-2-pyridinyl)oxy]-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-5-[(5-chloro-2-pyridinyl)oxy]-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,5S)-5-[(5-chloro-2-pyridinyl)oxy]-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxamide is CC(C)(C)CC(=O)N1C[C@H](C(=O)N[C@@H](CC2CCC2)C(=O)C(=O)NC2CC2)C[C@@H]1Oc1ccc(Cl)cn1.
What is the InChIKey of (3R,5S)-5-[(5-chloro-2-pyridinyl)oxy]-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxamide?
The InChIKey is GJNKUUZYBOWSKO-MONBJTKQSA-N. The full InChI is InChI=1S/C27H37ClN4O5/c1-27(2,3)13-22(33)32-15-17(12-23(32)37-21-10-7-18(28)14-29-21)25(35)31-20(11-16-5-4-6-16)24(34)26(36)30-19-8-9-19/h7,10,14,16-17,19-20,23H,4-6,8-9,11-13,15H2,1-3H3,(H,30,36)(H,31,35)/t17-,20+,23+/m1/s1.
What are the key properties of (3R,5S)-5-[(5-chloro-2-pyridinyl)oxy]-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxamide?
(3R,5S)-5-[(5-chloro-2-pyridinyl)oxy]-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxamide has a molecular weight of 533.07 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[(5-chloro-2-pyridinyl)oxy]-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 91131195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).