ethyl 4-[[(2R)-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]-1-methylpyrrole-2-carboxylate

C22H29N3O4 — CID 95783175

IUPACethyl 4-[[(2R)-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)[C@@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)cn1C
InChIInChI=1S/C22H29N3O4/c1-7-29-21(28)18-12-17(13-25(18)6)24-19(26)14(2)23-20(27)15-8-10-16(11-9-15)22(3,4)5/h8-14H,7H2,1-6H3,(H,23,27)(H,24,26)/t14-/m1/s1
InChIKeyBNEIXJUEDRPNCA-CQSZACIVSA-N
MW399.49 g/mol
LogP3.26
Rot. Bonds6

About ethyl 4-[[(2R)-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]-1-methylpyrrole-2-carboxylate

ethyl 4-[[(2R)-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]-1-methylpyrrole-2-carboxylate (PubChem CID 95783175) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 4-[[(2R)-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]-1-methylpyrrole-2-carboxylate
PubChem CID95783175
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nameethyl 4-[[(2R)-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)[C@@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)cn1C
InChIInChI=1S/C22H29N3O4/c1-7-29-21(28)18-12-17(13-25(18)6)24-19(26)14(2)23-20(27)15-8-10-16(11-9-15)22(3,4)5/h8-14H,7H2,1-6H3,(H,23,27)(H,24,26)/t14-/m1/s1
InChIKeyBNEIXJUEDRPNCA-CQSZACIVSA-N
XLogP3.26
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-1-methylpyrrole-2-carboxylate
CID 119342742
4-tert-butyl-N-[1-[(1-tert-butylpyrazol-4-yl)amino]-1-oxopropan-2-yl]benzamide
CID 71936230
4-tert-butyl-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 8750199
ethyl 2-[[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]benzoyl]amino]propanoate
CID 119806775
ethyl 1-methyl-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyrrole-2-carboxylate
CID 90292042
ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
4-tert-butyl-N-[1-[4-methoxy-3-(pyridin-4-ylmethoxy)anilino]-1-oxopropan-2-yl]benzamide
CID 55679486
ethyl 2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]benzoyl]amino]propanoate
CID 119806799
propyl 4-(2-benzamidopropanoylamino)benzoate
CID 55339167
ethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoate
CID 61112295
ethyl 4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoate
CID 5236390
N-(1-amino-1-sulfanylidenepropan-2-yl)-4-tert-butylbenzamide
CID 61121057

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[(2R)-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]-1-methylpyrrole-2-carboxylate (CID 95783175) is ethyl 4-[[(2R)-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(2R)-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(2R)-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]-1-methylpyrrole-2-carboxylate is CCOC(=O)c1cc(NC(=O)[C@@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)cn1C.
What is the InChIKey of ethyl 4-[[(2R)-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]-1-methylpyrrole-2-carboxylate?
The InChIKey is BNEIXJUEDRPNCA-CQSZACIVSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-7-29-21(28)18-12-17(13-25(18)6)24-19(26)14(2)23-20(27)15-8-10-16(11-9-15)22(3,4)5/h8-14H,7H2,1-6H3,(H,23,27)(H,24,26)/t14-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]-1-methylpyrrole-2-carboxylate?
ethyl 4-[[(2R)-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]-1-methylpyrrole-2-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 95783175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).