(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

C25H43N5O2 — CID 58515442

IUPAC(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
SMILESCCN(CCc1cnc[nH]1)C[C@@H]1CCCN1C(=O)[C@@H](CC(=O)[C@H](C)NC)C1CCCCC1
InChIInChI=1S/C25H43N5O2/c1-4-29(14-12-21-16-27-18-28-21)17-22-11-8-13-30(22)25(32)23(15-24(31)19(2)26-3)20-9-6-5-7-10-20/h16,18-20,22-23,26H,4-15,17H2,1-3H3,(H,27,28)/t19-,22-,23-/m0/s1
InChIKeyNTWLOSBJRXJDDU-VJBMBRPKSA-N
MW445.65 g/mol
LogP3.03
Rot. Bonds12

About (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

(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 (PubChem CID 58515442) has the molecular formula C25H43N5O2 and a molecular weight of 445.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58515442
Molecular FormulaC25H43N5O2
Molecular Weight445.65 g/mol
Exact Mass445.34
IUPAC Name(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
SMILESCCN(CCc1cnc[nH]1)C[C@@H]1CCCN1C(=O)[C@@H](CC(=O)[C@H](C)NC)C1CCCCC1
InChIInChI=1S/C25H43N5O2/c1-4-29(14-12-21-16-27-18-28-21)17-22-11-8-13-30(22)25(32)23(15-24(31)19(2)26-3)20-9-6-5-7-10-20/h16,18-20,22-23,26H,4-15,17H2,1-3H3,(H,27,28)/t19-,22-,23-/m0/s1
InChIKeyNTWLOSBJRXJDDU-VJBMBRPKSA-N
XLogP3.03
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(2R,5S)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione
CID 58515438
(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione
CID 58515453
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
1-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione
CID 165097265
(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58191779
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
(2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 11648369
N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-[2-(4-fluorophenyl)ethyl]amino]-4-oxobutanoyl]phenyl]benzamide
CID 58341080
(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(2-phenoxypyrimidin-4-yl)pyrrolidin-1-yl]hexane-1,4-dione
CID 58515441
(2S,5S)-2-cyclohexyl-1-[(2S)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58515411
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[2,3-dihydro-1H-inden-2-yl(ethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 59788052
2-cyclohexyl-1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58111858

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CCc1cnc[nH]1)C[C@@H]1CCCN1C(=O)[C@@H](CC(=O)[C@H](C)NC)C1CCCCC1.
What is the InChIKey of (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?
The InChIKey is NTWLOSBJRXJDDU-VJBMBRPKSA-N. The full InChI is InChI=1S/C25H43N5O2/c1-4-29(14-12-21-16-27-18-28-21)17-22-11-8-13-30(22)25(32)23(15-24(31)19(2)26-3)20-9-6-5-7-10-20/h16,18-20,22-23,26H,4-15,17H2,1-3H3,(H,27,28)/t19-,22-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 445.65 g/mol, XLogP of 3.03, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58515442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).