5-bromo-N-[(2R)-3-(1H-imidazol-5-yl)-1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C23H24BrN5O3S — CID 58774375

IUPAC5-bromo-N-[(2R)-3-(1H-imidazol-5-yl)-1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)c2ccc(Br)s2)ccc1C(=O)N1CCCC1
InChIInChI=1S/C23H24BrN5O3S/c1-14-10-15(4-5-17(14)23(32)29-8-2-3-9-29)27-21(30)18(11-16-12-25-13-26-16)28-22(31)19-6-7-20(24)33-19/h4-7,10,12-13,18H,2-3,8-9,11H2,1H3,(H,25,26)(H,27,30)(H,28,31)/t18-/m1/s1
InChIKeyNRJBTOKYABLJCG-GOSISDBHSA-N
MW530.45 g/mol
LogP3.76
Rot. Bonds7

About 5-bromo-N-[(2R)-3-(1H-imidazol-5-yl)-1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide

5-bromo-N-[(2R)-3-(1H-imidazol-5-yl)-1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 58774375) has the molecular formula C23H24BrN5O3S and a molecular weight of 530.45 g/mol. Its IUPAC name is 5-bromo-N-[(2R)-3-(1H-imidazol-5-yl)-1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2R)-3-(1H-imidazol-5-yl)-1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID58774375
Molecular FormulaC23H24BrN5O3S
Molecular Weight530.45 g/mol
Exact Mass529.08
IUPAC Name5-bromo-N-[(2R)-3-(1H-imidazol-5-yl)-1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)c2ccc(Br)s2)ccc1C(=O)N1CCCC1
InChIInChI=1S/C23H24BrN5O3S/c1-14-10-15(4-5-17(14)23(32)29-8-2-3-9-29)27-21(30)18(11-16-12-25-13-26-16)28-22(31)19-6-7-20(24)33-19/h4-7,10,12-13,18H,2-3,8-9,11H2,1H3,(H,25,26)(H,27,30)(H,28,31)/t18-/m1/s1
InChIKeyNRJBTOKYABLJCG-GOSISDBHSA-N
XLogP3.76
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.45
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 68637474
(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894327
3-(1H-imidazol-5-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]propanoic acid
CID 155888433
(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 93306133
4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid
CID 10230611
(2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107813347
(2S)-3-(1H-imidazol-5-yl)-2-(piperidine-1-carbonylamino)propanoic acid
CID 61182505
N-[3-bromo-4-(pyrrolidine-1-carbonyl)phenyl]-4-[(5-bromothiophene-2-carbonyl)amino]oxane-4-carboxamide
CID 68638400
(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62829195
methyl 3-(1H-imidazol-5-yl)-2-(pyrrolidin-1-ylamino)propanoate
CID 174462509
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid
CID 30047772
[3-carboxy-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176830961

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2R)-3-(1H-imidazol-5-yl)-1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[(2R)-3-(1H-imidazol-5-yl)-1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 58774375) is 5-bromo-N-[(2R)-3-(1H-imidazol-5-yl)-1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2R)-3-(1H-imidazol-5-yl)-1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(2R)-3-(1H-imidazol-5-yl)-1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide is Cc1cc(NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)c2ccc(Br)s2)ccc1C(=O)N1CCCC1.
What is the InChIKey of 5-bromo-N-[(2R)-3-(1H-imidazol-5-yl)-1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is NRJBTOKYABLJCG-GOSISDBHSA-N. The full InChI is InChI=1S/C23H24BrN5O3S/c1-14-10-15(4-5-17(14)23(32)29-8-2-3-9-29)27-21(30)18(11-16-12-25-13-26-16)28-22(31)19-6-7-20(24)33-19/h4-7,10,12-13,18H,2-3,8-9,11H2,1H3,(H,25,26)(H,27,30)(H,28,31)/t18-/m1/s1.
What are the key properties of 5-bromo-N-[(2R)-3-(1H-imidazol-5-yl)-1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
5-bromo-N-[(2R)-3-(1H-imidazol-5-yl)-1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 530.45 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2R)-3-(1H-imidazol-5-yl)-1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58774375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).