N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide

C21H29N3O2 — CID 71855695

IUPACN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c(C)n1C(C)c1ccccc1
InChIInChI=1S/C21H29N3O2/c1-13-12-17(20(26)23-18(19(22)25)21(4,5)6)15(3)24(13)14(2)16-10-8-7-9-11-16/h7-12,14,18H,1-6H3,(H2,22,25)(H,23,26)/t14?,18-/m1/s1
InChIKeyCERUFGWLRCIDLV-XPKAQORNSA-N
MW355.48 g/mol
LogP3.34
Rot. Bonds5

About N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide

N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide (PubChem CID 71855695) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
PubChem CID71855695
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c(C)n1C(C)c1ccccc1
InChIInChI=1S/C21H29N3O2/c1-13-12-17(20(26)23-18(19(22)25)21(4,5)6)15(3)24(13)14(2)16-10-8-7-9-11-16/h7-12,14,18H,1-6H3,(H2,22,25)(H,23,26)/t14?,18-/m1/s1
InChIKeyCERUFGWLRCIDLV-XPKAQORNSA-N
XLogP3.34
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate
CID 78861224
N-(2-amino-2-phenylethyl)-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 119528404
(E)-2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]hex-4-enoic acid
CID 120694075
2,5-dimethyl-1-(1-phenylethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carboxamide
CID 78852684
N'-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrole-3-carbonyl]pyridine-2-carbohydrazide
CID 31851493
N-tert-butyl-2-[[2-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide
CID 8767630
N-(3-acetamido-4-fluorophenyl)-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 86926160
ethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate
CID 78852531
cis-(1S,3R)-3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120674947
propan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate
CID 78852657
N-(2,3-dihydro-1H-inden-2-ylsulfonyl)-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 167871198
N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 78876208

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide (CID 71855695) is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide is Cc1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c(C)n1C(C)c1ccccc1.
What is the InChIKey of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide?
The InChIKey is CERUFGWLRCIDLV-XPKAQORNSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-13-12-17(20(26)23-18(19(22)25)21(4,5)6)15(3)24(13)14(2)16-10-8-7-9-11-16/h7-12,14,18H,1-6H3,(H2,22,25)(H,23,26)/t14?,18-/m1/s1.
What are the key properties of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide?
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide has a molecular weight of 355.48 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 71855695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).