N-[(2S)-butan-2-yl]-5-(3-phenylpropanoylamino)-2-pyrrolidin-1-ylbenzamide

C24H31N3O2 — CID 1059153

IUPACN-[(2S)-butan-2-yl]-5-(3-phenylpropanoylamino)-2-pyrrolidin-1-ylbenzamide
SMILESCC[C@H](C)NC(=O)c1cc(NC(=O)CCc2ccccc2)ccc1N1CCCC1
InChIInChI=1S/C24H31N3O2/c1-3-18(2)25-24(29)21-17-20(12-13-22(21)27-15-7-8-16-27)26-23(28)14-11-19-9-5-4-6-10-19/h4-6,9-10,12-13,17-18H,3,7-8,11,14-16H2,1-2H3,(H,25,29)(H,26,28)/t18-/m0/s1
InChIKeyPJEBJHGNCLZQAS-SFHVURJKSA-N
MW393.53 g/mol
LogP4.39
Rot. Bonds8

About N-[(2S)-butan-2-yl]-5-(3-phenylpropanoylamino)-2-pyrrolidin-1-ylbenzamide

N-[(2S)-butan-2-yl]-5-(3-phenylpropanoylamino)-2-pyrrolidin-1-ylbenzamide (PubChem CID 1059153) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-5-(3-phenylpropanoylamino)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-5-(3-phenylpropanoylamino)-2-pyrrolidin-1-ylbenzamide
PubChem CID1059153
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC NameN-[(2S)-butan-2-yl]-5-(3-phenylpropanoylamino)-2-pyrrolidin-1-ylbenzamide
SMILESCC[C@H](C)NC(=O)c1cc(NC(=O)CCc2ccccc2)ccc1N1CCCC1
InChIInChI=1S/C24H31N3O2/c1-3-18(2)25-24(29)21-17-20(12-13-22(21)27-15-7-8-16-27)26-23(28)14-11-19-9-5-4-6-10-19/h4-6,9-10,12-13,17-18H,3,7-8,11,14-16H2,1-2H3,(H,25,29)(H,26,28)/t18-/m0/s1
InChIKeyPJEBJHGNCLZQAS-SFHVURJKSA-N
XLogP4.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(benzylcarbamoylamino)-N-[(2S)-butan-2-yl]-2-pyrrolidin-1-ylbenzamide
CID 1065281
3-phenyl-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]propanamide
CID 1059306
N-butan-2-yl-5-[[2-(4-fluorophenyl)acetyl]amino]-2-piperidin-1-ylbenzamide
CID 3646129
N-butan-2-yl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 3707100
N-[(2S)-butan-2-yl]-5-[[(E)-3-phenylprop-2-enoyl]amino]-2-piperidin-1-ylbenzamide
CID 1054955
N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide
CID 771510
N-butan-2-yl-5-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzamide
CID 42755696
N-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]naphthalene-2-carboxamide
CID 1059167
N-butan-2-yl-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3483776
N-[(2S)-butan-2-yl]-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 7214649
N-[(2R)-butan-2-yl]-5-[(4-ethylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 1059189
N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065276

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-5-(3-phenylpropanoylamino)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-5-(3-phenylpropanoylamino)-2-pyrrolidin-1-ylbenzamide (CID 1059153) is N-[(2S)-butan-2-yl]-5-(3-phenylpropanoylamino)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-5-(3-phenylpropanoylamino)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-5-(3-phenylpropanoylamino)-2-pyrrolidin-1-ylbenzamide is CC[C@H](C)NC(=O)c1cc(NC(=O)CCc2ccccc2)ccc1N1CCCC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-5-(3-phenylpropanoylamino)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is PJEBJHGNCLZQAS-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-3-18(2)25-24(29)21-17-20(12-13-22(21)27-15-7-8-16-27)26-23(28)14-11-19-9-5-4-6-10-19/h4-6,9-10,12-13,17-18H,3,7-8,11,14-16H2,1-2H3,(H,25,29)(H,26,28)/t18-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-5-(3-phenylpropanoylamino)-2-pyrrolidin-1-ylbenzamide?
N-[(2S)-butan-2-yl]-5-(3-phenylpropanoylamino)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 393.53 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-5-(3-phenylpropanoylamino)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 1059153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).