(3R)-1-[(2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidin-2-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione

C41H59ClN6O8 — CID 59630664

IUPAC(3R)-1-[(2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidin-2-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione
SMILESCCC[C@H](CC(=O)[C@@H]1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)[C@@H](CC(=O)[C@@H](Nc1nc(OC)nc(OC)n1)C1CCCCC1)C(C)(C)C)C(O)C(=O)CC1CC1
InChIInChI=1S/C41H59ClN6O8/c1-7-11-26(36(52)33(51)18-24-14-15-24)19-31(49)30-20-28(56-34-17-16-27(42)22-43-34)23-48(30)37(53)29(41(2,3)4)21-32(50)35(25-12-9-8-10-13-25)44-38-45-39(54-5)47-40(46-38)55-6/h16-17,22,24-26,28-30,35-36,52H,7-15,18-21,23H2,1-6H3,(H,44,45,46,47)/t26-,28-,29-,30+,35+,36?/m1/s1
InChIKeyVUWQLMQIOBPFHX-IHDWNCTISA-N
MW799.41 g/mol
LogP6.07
Rot. Bonds20

About (3R)-1-[(2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidin-2-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione

(3R)-1-[(2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidin-2-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione (PubChem CID 59630664) has the molecular formula C41H59ClN6O8 and a molecular weight of 799.41 g/mol. Its IUPAC name is (3R)-1-[(2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidin-2-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione.

Molecular Properties

Compound Name(3R)-1-[(2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidin-2-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione
PubChem CID59630664
Molecular FormulaC41H59ClN6O8
Molecular Weight799.41 g/mol
Exact Mass798.41
IUPAC Name(3R)-1-[(2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidin-2-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione
SMILESCCC[C@H](CC(=O)[C@@H]1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)[C@@H](CC(=O)[C@@H](Nc1nc(OC)nc(OC)n1)C1CCCCC1)C(C)(C)C)C(O)C(=O)CC1CC1
InChIInChI=1S/C41H59ClN6O8/c1-7-11-26(36(52)33(51)18-24-14-15-24)19-31(49)30-20-28(56-34-17-16-27(42)22-43-34)23-48(30)37(53)29(41(2,3)4)21-32(50)35(25-12-9-8-10-13-25)44-38-45-39(54-5)47-40(46-38)55-6/h16-17,22,24-26,28-30,35-36,52H,7-15,18-21,23H2,1-6H3,(H,44,45,46,47)/t26-,28-,29-,30+,35+,36?/m1/s1
InChIKeyVUWQLMQIOBPFHX-IHDWNCTISA-N
XLogP6.07
TPSA183.03 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.41
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze (3R)-1-[(2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidin-2-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione with MolForge

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Launch Full Analysis

Related Compounds

(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
N-[1-cyclohexyl-4-[2-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-4-(2,3-dichlorophenoxy)pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
CID 58241086
(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
(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
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
N-[2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]-2-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
CID 67189206
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)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;prop-2-enyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;prop-2-enyl (2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 159324654
(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
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-[[(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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidin-2-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione?
The IUPAC name of (3R)-1-[(2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidin-2-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione (CID 59630664) is (3R)-1-[(2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidin-2-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione.
What is the SMILES notation for (3R)-1-[(2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidin-2-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione?
The canonical SMILES for (3R)-1-[(2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidin-2-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione is CCC[C@H](CC(=O)[C@@H]1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)[C@@H](CC(=O)[C@@H](Nc1nc(OC)nc(OC)n1)C1CCCCC1)C(C)(C)C)C(O)C(=O)CC1CC1.
What is the InChIKey of (3R)-1-[(2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidin-2-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione?
The InChIKey is VUWQLMQIOBPFHX-IHDWNCTISA-N. The full InChI is InChI=1S/C41H59ClN6O8/c1-7-11-26(36(52)33(51)18-24-14-15-24)19-31(49)30-20-28(56-34-17-16-27(42)22-43-34)23-48(30)37(53)29(41(2,3)4)21-32(50)35(25-12-9-8-10-13-25)44-38-45-39(54-5)47-40(46-38)55-6/h16-17,22,24-26,28-30,35-36,52H,7-15,18-21,23H2,1-6H3,(H,44,45,46,47)/t26-,28-,29-,30+,35+,36?/m1/s1.
What are the key properties of (3R)-1-[(2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidin-2-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione?
(3R)-1-[(2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidin-2-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione has a molecular weight of 799.41 g/mol, XLogP of 6.07, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S,4R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-4-oxopentanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidin-2-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione is sourced from PubChem (CID 59630664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).