(2S)-2-[[2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid

C15H22BrN3O4 — CID 120694679

IUPAC(2S)-2-[[2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCCn1cc(Br)cc1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C15H22BrN3O4/c1-4-19-8-10(16)6-12(19)14(21)17-7-13(20)18-11(15(22)23)5-9(2)3/h6,8-9,11H,4-5,7H2,1-3H3,(H,17,21)(H,18,20)(H,22,23)/t11-/m0/s1
InChIKeyHCVCLJGCLPIYIV-NSHDSACASA-N
MW388.26 g/mol
LogP1.62
Rot. Bonds8

About (2S)-2-[[2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120694679) has the molecular formula C15H22BrN3O4 and a molecular weight of 388.26 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120694679
Molecular FormulaC15H22BrN3O4
Molecular Weight388.26 g/mol
Exact Mass387.08
IUPAC Name(2S)-2-[[2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCCn1cc(Br)cc1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C15H22BrN3O4/c1-4-19-8-10(16)6-12(19)14(21)17-7-13(20)18-11(15(22)23)5-9(2)3/h6,8-9,11H,4-5,7H2,1-3H3,(H,17,21)(H,18,20)(H,22,23)/t11-/m0/s1
InChIKeyHCVCLJGCLPIYIV-NSHDSACASA-N
XLogP1.62
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 55105211
4-bromo-1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)pyrrole-2-carboxamide
CID 61247043
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]pentanedioic acid
CID 60832158
2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 43639403
(2R)-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 78975609
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 43639540
4-bromo-1-ethyl-N-[(2R)-2-hydroxypropyl]pyrrole-2-carboxamide
CID 83031512
(2S)-4-methyl-2-[[2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120694502
4-bromo-1-ethyl-N-(3-methylbutan-2-yl)pyrrole-2-carboxamide
CID 43641426
(2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 61137766
3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62675869
4-bromo-1-ethyl-N-[(2R)-2-(ethylamino)propyl]pyrrole-2-carboxamide
CID 120654243

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid (CID 120694679) is (2S)-2-[[2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid is CCn1cc(Br)cc1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is HCVCLJGCLPIYIV-NSHDSACASA-N. The full InChI is InChI=1S/C15H22BrN3O4/c1-4-19-8-10(16)6-12(19)14(21)17-7-13(20)18-11(15(22)23)5-9(2)3/h6,8-9,11H,4-5,7H2,1-3H3,(H,17,21)(H,18,20)(H,22,23)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 388.26 g/mol, XLogP of 1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120694679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).