N-[4-[4-[(4S)-1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-2,5-dioxo-4-propylimidazolidin-4-yl]piperidine-1-carbonyl]phenyl]acetamide

C27H39N5O4 — CID 42383062

IUPACN-[4-[4-[(4S)-1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-2,5-dioxo-4-propylimidazolidin-4-yl]piperidine-1-carbonyl]phenyl]acetamide
SMILESCCC[C@@]1(C2CCN(C(=O)c3ccc(NC(C)=O)cc3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O
InChIInChI=1S/C27H39N5O4/c1-4-14-27(25(35)32(26(36)29-27)18-13-23-6-5-15-30(23)3)21-11-16-31(17-12-21)24(34)20-7-9-22(10-8-20)28-19(2)33/h7-10,21,23H,4-6,11-18H2,1-3H3,(H,28,33)(H,29,36)/t23-,27+/m1/s1
InChIKeyPAEQTAVIWQFAOV-KCWPFWIISA-N
MW497.64 g/mol
LogP3.07
Rot. Bonds8

About N-[4-[4-[(4S)-1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-2,5-dioxo-4-propylimidazolidin-4-yl]piperidine-1-carbonyl]phenyl]acetamide

N-[4-[4-[(4S)-1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-2,5-dioxo-4-propylimidazolidin-4-yl]piperidine-1-carbonyl]phenyl]acetamide (PubChem CID 42383062) has the molecular formula C27H39N5O4 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[4-[4-[(4S)-1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-2,5-dioxo-4-propylimidazolidin-4-yl]piperidine-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[(4S)-1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-2,5-dioxo-4-propylimidazolidin-4-yl]piperidine-1-carbonyl]phenyl]acetamide
PubChem CID42383062
Molecular FormulaC27H39N5O4
Molecular Weight497.64 g/mol
Exact Mass497.30
IUPAC NameN-[4-[4-[(4S)-1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-2,5-dioxo-4-propylimidazolidin-4-yl]piperidine-1-carbonyl]phenyl]acetamide
SMILESCCC[C@@]1(C2CCN(C(=O)c3ccc(NC(C)=O)cc3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O
InChIInChI=1S/C27H39N5O4/c1-4-14-27(25(35)32(26(36)29-27)18-13-23-6-5-15-30(23)3)21-11-16-31(17-12-21)24(34)20-7-9-22(10-8-20)28-19(2)33/h7-10,21,23H,4-6,11-18H2,1-3H3,(H,28,33)(H,29,36)/t23-,27+/m1/s1
InChIKeyPAEQTAVIWQFAOV-KCWPFWIISA-N
XLogP3.07
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-5-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
CID 42454875
(5R)-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-5-propylimidazolidine-2,4-dione
CID 42162688
(5R)-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-5-propylimidazolidine-2,4-dione
CID 26399634
5-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
CID 45221618
(5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-[1-(4-piperidin-1-ylbenzoyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
CID 42365882
(5S)-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-5-propyl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 42373156
3-(oxolan-2-ylmethyl)-5-[1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-5-propylimidazolidine-2,4-dione
CID 45195401
(5R)-3-[2-(dimethylamino)ethyl]-5-[1-(4-methylbenzoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 26281178
5-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45216723
N-[4-(2-ethylpyrrolidine-1-carbonyl)phenyl]acetamide
CID 110671105
(5S)-5-methyl-3-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]-5-propylimidazolidine-2,4-dione
CID 97027345
5-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-5-propyl-3-(2-pyridin-2-ylethyl)imidazolidine-2,4-dione
CID 45241344

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(4S)-1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-2,5-dioxo-4-propylimidazolidin-4-yl]piperidine-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-[4-[4-[(4S)-1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-2,5-dioxo-4-propylimidazolidin-4-yl]piperidine-1-carbonyl]phenyl]acetamide (CID 42383062) is N-[4-[4-[(4S)-1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-2,5-dioxo-4-propylimidazolidin-4-yl]piperidine-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[(4S)-1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-2,5-dioxo-4-propylimidazolidin-4-yl]piperidine-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-[(4S)-1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-2,5-dioxo-4-propylimidazolidin-4-yl]piperidine-1-carbonyl]phenyl]acetamide is CCC[C@@]1(C2CCN(C(=O)c3ccc(NC(C)=O)cc3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O.
What is the InChIKey of N-[4-[4-[(4S)-1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-2,5-dioxo-4-propylimidazolidin-4-yl]piperidine-1-carbonyl]phenyl]acetamide?
The InChIKey is PAEQTAVIWQFAOV-KCWPFWIISA-N. The full InChI is InChI=1S/C27H39N5O4/c1-4-14-27(25(35)32(26(36)29-27)18-13-23-6-5-15-30(23)3)21-11-16-31(17-12-21)24(34)20-7-9-22(10-8-20)28-19(2)33/h7-10,21,23H,4-6,11-18H2,1-3H3,(H,28,33)(H,29,36)/t23-,27+/m1/s1.
What are the key properties of N-[4-[4-[(4S)-1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-2,5-dioxo-4-propylimidazolidin-4-yl]piperidine-1-carbonyl]phenyl]acetamide?
N-[4-[4-[(4S)-1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-2,5-dioxo-4-propylimidazolidin-4-yl]piperidine-1-carbonyl]phenyl]acetamide has a molecular weight of 497.64 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(4S)-1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-2,5-dioxo-4-propylimidazolidin-4-yl]piperidine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 42383062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).