N-[(2S)-butan-2-yl]-5-[(4-tert-butylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide

C26H35N3O2 — CID 7356635

IUPACN-[(2S)-butan-2-yl]-5-[(4-tert-butylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
SMILESCC[C@H](C)NC(=O)c1cc(NC(=O)c2ccc(C(C)(C)C)cc2)ccc1N1CCCC1
InChIInChI=1S/C26H35N3O2/c1-6-18(2)27-25(31)22-17-21(13-14-23(22)29-15-7-8-16-29)28-24(30)19-9-11-20(12-10-19)26(3,4)5/h9-14,17-18H,6-8,15-16H2,1-5H3,(H,27,31)(H,28,30)/t18-/m0/s1
InChIKeyJGASHXUJISNIFG-SFHVURJKSA-N
MW421.59 g/mol
LogP5.36
Rot. Bonds6

About N-[(2S)-butan-2-yl]-5-[(4-tert-butylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide

N-[(2S)-butan-2-yl]-5-[(4-tert-butylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide (PubChem CID 7356635) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-5-[(4-tert-butylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-5-[(4-tert-butylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
PubChem CID7356635
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC NameN-[(2S)-butan-2-yl]-5-[(4-tert-butylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
SMILESCC[C@H](C)NC(=O)c1cc(NC(=O)c2ccc(C(C)(C)C)cc2)ccc1N1CCCC1
InChIInChI=1S/C26H35N3O2/c1-6-18(2)27-25(31)22-17-21(13-14-23(22)29-15-7-8-16-29)28-24(30)19-9-11-20(12-10-19)26(3,4)5/h9-14,17-18H,6-8,15-16H2,1-5H3,(H,27,31)(H,28,30)/t18-/m0/s1
InChIKeyJGASHXUJISNIFG-SFHVURJKSA-N
XLogP5.36
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.36
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

N-[(2R)-butan-2-yl]-5-[(4-ethylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 1059189
5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 5219659
N-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]naphthalene-2-carboxamide
CID 1059167
N-[(2S)-butan-2-yl]-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 7214649
N-butan-2-yl-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3483776
N-[(2R)-butan-2-yl]-5-(2,2-dimethylpropanoylamino)-2-piperidin-1-ylbenzamide
CID 7129874
N-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide
CID 1059186
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-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065276
N-butan-2-yl-5-[(3-methoxybenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3430014
N-butan-2-yl-5-(cyclohexanecarbonylamino)-2-pyrrolidin-1-ylbenzamide
CID 4036927

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-5-[(4-tert-butylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-5-[(4-tert-butylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide (CID 7356635) is N-[(2S)-butan-2-yl]-5-[(4-tert-butylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-5-[(4-tert-butylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-5-[(4-tert-butylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide is CC[C@H](C)NC(=O)c1cc(NC(=O)c2ccc(C(C)(C)C)cc2)ccc1N1CCCC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-5-[(4-tert-butylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is JGASHXUJISNIFG-SFHVURJKSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-6-18(2)27-25(31)22-17-21(13-14-23(22)29-15-7-8-16-29)28-24(30)19-9-11-20(12-10-19)26(3,4)5/h9-14,17-18H,6-8,15-16H2,1-5H3,(H,27,31)(H,28,30)/t18-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-5-[(4-tert-butylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide?
N-[(2S)-butan-2-yl]-5-[(4-tert-butylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 421.59 g/mol, XLogP of 5.36, 6 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-[(4-tert-butylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 7356635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).