N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]cyclobutanecarboxamide

C24H35N3O2 — CID 171909572

IUPACN-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]cyclobutanecarboxamide
SMILESCc1cccc(CNC(=O)C[C@H]2CC[C@@H](CNC(=O)C3CCC3)N2CC2CC2)c1
InChIInChI=1S/C24H35N3O2/c1-17-4-2-5-19(12-17)14-25-23(28)13-21-10-11-22(27(21)16-18-8-9-18)15-26-24(29)20-6-3-7-20/h2,4-5,12,18,20-22H,3,6-11,13-16H2,1H3,(H,25,28)(H,26,29)/t21-,22+/m1/s1
InChIKeyOPOVFMFVVJXIGI-YADHBBJMSA-N
MW397.56 g/mol
LogP3.16
Rot. Bonds9

About N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]cyclobutanecarboxamide

N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]cyclobutanecarboxamide (PubChem CID 171909572) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]cyclobutanecarboxamide
PubChem CID171909572
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC NameN-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]cyclobutanecarboxamide
SMILESCc1cccc(CNC(=O)C[C@H]2CC[C@@H](CNC(=O)C3CCC3)N2CC2CC2)c1
InChIInChI=1S/C24H35N3O2/c1-17-4-2-5-19(12-17)14-25-23(28)13-21-10-11-22(27(21)16-18-8-9-18)15-26-24(29)20-6-3-7-20/h2,4-5,12,18,20-22H,3,6-11,13-16H2,1H3,(H,25,28)(H,26,29)/t21-,22+/m1/s1
InChIKeyOPOVFMFVVJXIGI-YADHBBJMSA-N
XLogP3.16
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-methylphenyl)methyl]cyclopentanecarboxamide
CID 39985159
2-(cyclopropylmethylamino)-N-[(3-methylphenyl)methyl]acetamide
CID 60915187
4-amino-N-[(3-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 60912945
2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 170508420
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-oxo-2-[2-(1H-pyrazol-5-yl)ethylamino]ethyl]pyrrolidin-2-yl]methyl]cyclopentanecarboxamide
CID 171389119
N-[(3-methylphenyl)methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119709536
N-[(3-methylphenyl)methyl]oxane-4-carboxamide
CID 30797255
N-[[(2S,5R)-5-[2-(cyclobutylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide
CID 171386076
N-[(3-methylphenyl)methyl]-2-pyrrolidin-1-ylacetamide
CID 110687973
1-(2-hydroxyethyl)-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 71035260
N-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994238
2-bromo-N-[(3-methylphenyl)methyl]acetamide
CID 63679307

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]cyclobutanecarboxamide (CID 171909572) is N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]cyclobutanecarboxamide is Cc1cccc(CNC(=O)C[C@H]2CC[C@@H](CNC(=O)C3CCC3)N2CC2CC2)c1.
What is the InChIKey of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]cyclobutanecarboxamide?
The InChIKey is OPOVFMFVVJXIGI-YADHBBJMSA-N. The full InChI is InChI=1S/C24H35N3O2/c1-17-4-2-5-19(12-17)14-25-23(28)13-21-10-11-22(27(21)16-18-8-9-18)15-26-24(29)20-6-3-7-20/h2,4-5,12,18,20-22H,3,6-11,13-16H2,1H3,(H,25,28)(H,26,29)/t21-,22+/m1/s1.
What are the key properties of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]cyclobutanecarboxamide?
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]cyclobutanecarboxamide has a molecular weight of 397.56 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 171909572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).