(2R,5S)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione

C34H49N3O2 — CID 58515438

IUPAC(2R,5S)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione
SMILESCN[C@@H](C)C(=O)C[C@@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)CCc1ccccc1)C1CCCCC1
InChIInChI=1S/C34H49N3O2/c1-27(35-2)33(38)25-32(30-17-10-5-11-18-30)34(39)37-22-12-19-31(37)26-36(23-20-28-13-6-3-7-14-28)24-21-29-15-8-4-9-16-29/h3-4,6-9,13-16,27,30-32,35H,5,10-12,17-26H2,1-2H3/t27-,31-,32+/m0/s1
InChIKeyMTYFBPWISAFWIR-SUXPEFEVSA-N
MW531.79 g/mol
LogP5.53
Rot. Bonds14

About (2R,5S)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione

(2R,5S)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione (PubChem CID 58515438) has the molecular formula C34H49N3O2 and a molecular weight of 531.79 g/mol. Its IUPAC name is (2R,5S)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione.

Molecular Properties

Compound Name(2R,5S)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione
PubChem CID58515438
Molecular FormulaC34H49N3O2
Molecular Weight531.79 g/mol
Exact Mass531.38
IUPAC Name(2R,5S)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione
SMILESCN[C@@H](C)C(=O)C[C@@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)CCc1ccccc1)C1CCCCC1
InChIInChI=1S/C34H49N3O2/c1-27(35-2)33(38)25-32(30-17-10-5-11-18-30)34(39)37-22-12-19-31(37)26-36(23-20-28-13-6-3-7-14-28)24-21-29-15-8-4-9-16-29/h3-4,6-9,13-16,27,30-32,35H,5,10-12,17-26H2,1-2H3/t27-,31-,32+/m0/s1
InChIKeyMTYFBPWISAFWIR-SUXPEFEVSA-N
XLogP5.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.79
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5S)-1-[(2S)-2-[[2-cyclohexa-2,4-dien-1-ylethyl(4-phenylbutyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione
CID 152957708
(2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 11648369
6-N-[[(2S)-1-[(2S,5S)-2-cyclopentyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-2-N-[[(2S)-1-[(2S)-2-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide
CID 58341106
(2S,5S)-2-cyclohexyl-1-[(2S)-2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58515442
N-[[(2S)-1-[(2S,5S)-2-cyclopropyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclopropyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
CID 58341073
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[heptyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-hydroxyethyl]-2-(methylamino)propanamide
CID 143118377
(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione
CID 58515453
(2S)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(propanoyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)propanamide
CID 58756377
(2R)-2-amino-N-[[(2S)-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide
CID 143447742
N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 59423149
N-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
CID 58341119
N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-[4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]-1,3-thiazol-2-yl]phenyl]phenyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 88927066

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione?
The IUPAC name of (2R,5S)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione (CID 58515438) is (2R,5S)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione.
What is the SMILES notation for (2R,5S)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione?
The canonical SMILES for (2R,5S)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione is CN[C@@H](C)C(=O)C[C@@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)CCc1ccccc1)C1CCCCC1.
What is the InChIKey of (2R,5S)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione?
The InChIKey is MTYFBPWISAFWIR-SUXPEFEVSA-N. The full InChI is InChI=1S/C34H49N3O2/c1-27(35-2)33(38)25-32(30-17-10-5-11-18-30)34(39)37-22-12-19-31(37)26-36(23-20-28-13-6-3-7-14-28)24-21-29-15-8-4-9-16-29/h3-4,6-9,13-16,27,30-32,35H,5,10-12,17-26H2,1-2H3/t27-,31-,32+/m0/s1.
What are the key properties of (2R,5S)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione?
(2R,5S)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione has a molecular weight of 531.79 g/mol, XLogP of 5.53, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione is sourced from PubChem (CID 58515438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).