(5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-1-[[(1Z,5Z,7Z)-2-methylcycloocta-1,5,7-trien-1-yl]methyl]pyrrolidin-3-yl]methyl]imidazol-4-one

C27H42N4O — CID 118911535

IUPAC(5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-1-[[(1Z,5Z,7Z)-2-methylcycloocta-1,5,7-trien-1-yl]methyl]pyrrolidin-3-yl]methyl]imidazol-4-one
SMILESC/C1=C(CN2CC[C@H](C[C@]3(CCC4CCCCC4)N=C(N)N(C)C3=O)C2)/C=C\C=C/CC1
InChIInChI=1S/C27H42N4O/c1-21-10-6-3-4-9-13-24(21)20-31-17-15-23(19-31)18-27(25(32)30(2)26(28)29-27)16-14-22-11-7-5-8-12-22/h3-4,9,13,22-23H,5-8,10-12,14-20H2,1-2H3,(H2,28,29)/b4-3-,13-9-,24-21+/t23-,27+/m1/s1
InChIKeyOJEDYVWDNPLNGF-ZITCFBSFSA-N
MW438.66 g/mol
LogP4.81
Rot. Bonds7

About (5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-1-[[(1Z,5Z,7Z)-2-methylcycloocta-1,5,7-trien-1-yl]methyl]pyrrolidin-3-yl]methyl]imidazol-4-one

(5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-1-[[(1Z,5Z,7Z)-2-methylcycloocta-1,5,7-trien-1-yl]methyl]pyrrolidin-3-yl]methyl]imidazol-4-one (PubChem CID 118911535) has the molecular formula C27H42N4O and a molecular weight of 438.66 g/mol. Its IUPAC name is (5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-1-[[(1Z,5Z,7Z)-2-methylcycloocta-1,5,7-trien-1-yl]methyl]pyrrolidin-3-yl]methyl]imidazol-4-one.

Molecular Properties

Compound Name(5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-1-[[(1Z,5Z,7Z)-2-methylcycloocta-1,5,7-trien-1-yl]methyl]pyrrolidin-3-yl]methyl]imidazol-4-one
PubChem CID118911535
Molecular FormulaC27H42N4O
Molecular Weight438.66 g/mol
Exact Mass438.34
IUPAC Name(5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-1-[[(1Z,5Z,7Z)-2-methylcycloocta-1,5,7-trien-1-yl]methyl]pyrrolidin-3-yl]methyl]imidazol-4-one
SMILESC/C1=C(CN2CC[C@H](C[C@]3(CCC4CCCCC4)N=C(N)N(C)C3=O)C2)/C=C\C=C/CC1
InChIInChI=1S/C27H42N4O/c1-21-10-6-3-4-9-13-24(21)20-31-17-15-23(19-31)18-27(25(32)30(2)26(28)29-27)16-14-22-11-7-5-8-12-22/h3-4,9,13,22-23H,5-8,10-12,14-20H2,1-2H3,(H2,28,29)/b4-3-,13-9-,24-21+/t23-,27+/m1/s1
InChIKeyOJEDYVWDNPLNGF-ZITCFBSFSA-N
XLogP4.81
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.66
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-1-[[(1Z,5Z,7Z)-2-methylcycloocta-1,5,7-trien-1-yl]methyl]pyrrolidin-3-yl]methyl]imidazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-1-[[(1Z,5Z,7Z)-2-methylcycloocta-1,5,7-trien-1-yl]methyl]pyrrolidin-3-yl]methyl]imidazol-4-one?
The IUPAC name of (5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-1-[[(1Z,5Z,7Z)-2-methylcycloocta-1,5,7-trien-1-yl]methyl]pyrrolidin-3-yl]methyl]imidazol-4-one (CID 118911535) is (5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-1-[[(1Z,5Z,7Z)-2-methylcycloocta-1,5,7-trien-1-yl]methyl]pyrrolidin-3-yl]methyl]imidazol-4-one.
What is the SMILES notation for (5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-1-[[(1Z,5Z,7Z)-2-methylcycloocta-1,5,7-trien-1-yl]methyl]pyrrolidin-3-yl]methyl]imidazol-4-one?
The canonical SMILES for (5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-1-[[(1Z,5Z,7Z)-2-methylcycloocta-1,5,7-trien-1-yl]methyl]pyrrolidin-3-yl]methyl]imidazol-4-one is C/C1=C(CN2CC[C@H](C[C@]3(CCC4CCCCC4)N=C(N)N(C)C3=O)C2)/C=C\C=C/CC1.
What is the InChIKey of (5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-1-[[(1Z,5Z,7Z)-2-methylcycloocta-1,5,7-trien-1-yl]methyl]pyrrolidin-3-yl]methyl]imidazol-4-one?
The InChIKey is OJEDYVWDNPLNGF-ZITCFBSFSA-N. The full InChI is InChI=1S/C27H42N4O/c1-21-10-6-3-4-9-13-24(21)20-31-17-15-23(19-31)18-27(25(32)30(2)26(28)29-27)16-14-22-11-7-5-8-12-22/h3-4,9,13,22-23H,5-8,10-12,14-20H2,1-2H3,(H2,28,29)/b4-3-,13-9-,24-21+/t23-,27+/m1/s1.
What are the key properties of (5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-1-[[(1Z,5Z,7Z)-2-methylcycloocta-1,5,7-trien-1-yl]methyl]pyrrolidin-3-yl]methyl]imidazol-4-one?
(5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-1-[[(1Z,5Z,7Z)-2-methylcycloocta-1,5,7-trien-1-yl]methyl]pyrrolidin-3-yl]methyl]imidazol-4-one has a molecular weight of 438.66 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-1-[[(1Z,5Z,7Z)-2-methylcycloocta-1,5,7-trien-1-yl]methyl]pyrrolidin-3-yl]methyl]imidazol-4-one is sourced from PubChem (CID 118911535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).