methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-5-[(2S)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate

C41H47N3O7 — CID 158631791

IUPACmethyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-5-[(2S)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate
SMILESCOC(=O)C[C@H](CC(=O)[C@@H]1CCCN1C(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(O)c3ccccc23)cc1
InChIInChI=1S/C41H47N3O7/c1-27-20-21-42-37(24-27)44(40(49)51-41(2,3)4)23-9-13-38(47)43-22-8-12-34(43)36(46)25-30(26-39(48)50-5)28-14-16-29(17-15-28)31-18-19-35(45)33-11-7-6-10-32(31)33/h6-7,10-11,14-21,24,30,34,45H,8-9,12-13,22-23,25-26H2,1-5H3/t30-,34-/m0/s1
InChIKeyIQOMOIBKLBXUTP-NHZFLZHXSA-N
MW693.84 g/mol
LogP7.73
Rot. Bonds12

About methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-5-[(2S)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate

methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-5-[(2S)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate (PubChem CID 158631791) has the molecular formula C41H47N3O7 and a molecular weight of 693.84 g/mol. Its IUPAC name is methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-5-[(2S)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-5-[(2S)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate
PubChem CID158631791
Molecular FormulaC41H47N3O7
Molecular Weight693.84 g/mol
Exact Mass693.34
IUPAC Namemethyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-5-[(2S)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate
SMILESCOC(=O)C[C@H](CC(=O)[C@@H]1CCCN1C(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(O)c3ccccc23)cc1
InChIInChI=1S/C41H47N3O7/c1-27-20-21-42-37(24-27)44(40(49)51-41(2,3)4)23-9-13-38(47)43-22-8-12-34(43)36(46)25-30(26-39(48)50-5)28-14-16-29(17-15-28)31-18-19-35(45)33-11-7-6-10-32(31)33/h6-7,10-11,14-21,24,30,34,45H,8-9,12-13,22-23,25-26H2,1-5H3/t30-,34-/m0/s1
InChIKeyIQOMOIBKLBXUTP-NHZFLZHXSA-N
XLogP7.73
TPSA126.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.84
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-5-[(2S)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate with MolForge

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Related Compounds

(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44345783
3-(2-Hydroxy-4-naphthalen-1-ylphenyl)-3-[[2-[4-[(4-methylpyridin-2-yl)amino]butanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 69859119
Methyl 3-(2-hydroxy-4-naphthalen-1-ylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
CID 18518085
3-(2-Hydroxy-4-naphthalen-1-ylphenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid
CID 18518102
3-(2-Hydroxy-4-naphthalen-1-ylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 18518115
Methyl 3-(2-hydroxy-4-naphthalen-1-ylphenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
CID 18518123
CID 70010884
CID 70010884
Sodium 3-(2-hydroxy-4-naphthalen-1-ylphenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
CID 70010886
CID 70011382
CID 70011382
Sodium 3-(2-hydroxy-4-naphthalen-1-ylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
CID 70011383
(3S)-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid
CID 142583163
methyl (3S)-3-[4-(5-hydroxynaphthalen-1-yl)phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
CID 142583164

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-5-[(2S)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate?
The IUPAC name of methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-5-[(2S)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate (CID 158631791) is methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-5-[(2S)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate.
What is the SMILES notation for methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-5-[(2S)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate?
The canonical SMILES for methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-5-[(2S)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate is COC(=O)C[C@H](CC(=O)[C@@H]1CCCN1C(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(O)c3ccccc23)cc1.
What is the InChIKey of methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-5-[(2S)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate?
The InChIKey is IQOMOIBKLBXUTP-NHZFLZHXSA-N. The full InChI is InChI=1S/C41H47N3O7/c1-27-20-21-42-37(24-27)44(40(49)51-41(2,3)4)23-9-13-38(47)43-22-8-12-34(43)36(46)25-30(26-39(48)50-5)28-14-16-29(17-15-28)31-18-19-35(45)33-11-7-6-10-32(31)33/h6-7,10-11,14-21,24,30,34,45H,8-9,12-13,22-23,25-26H2,1-5H3/t30-,34-/m0/s1.
What are the key properties of methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-5-[(2S)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate?
methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-5-[(2S)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate has a molecular weight of 693.84 g/mol, XLogP of 7.73, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-5-[(2S)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate is sourced from PubChem (CID 158631791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).