N-bis[[(2S)-butan-2-yl]amino]phosphoryl-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide

C21H32BrN4O2P — CID 98389247

IUPACN-bis[[(2S)-butan-2-yl]amino]phosphoryl-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCC[C@H](C)NP(=O)(NC(=O)c1cc(C)n(-c2ccc(Br)cc2)c1C)N[C@@H](C)CC
InChIInChI=1S/C21H32BrN4O2P/c1-7-14(3)23-29(28,24-15(4)8-2)25-21(27)20-13-16(5)26(17(20)6)19-11-9-18(22)10-12-19/h9-15H,7-8H2,1-6H3,(H3,23,24,25,27,28)/t14-,15-/m0/s1
InChIKeyMPCIYRGRNDHEQH-GJZGRUSLSA-N
MW483.39 g/mol
LogP5.47
Rot. Bonds9

About N-bis[[(2S)-butan-2-yl]amino]phosphoryl-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide

N-bis[[(2S)-butan-2-yl]amino]phosphoryl-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 98389247) has the molecular formula C21H32BrN4O2P and a molecular weight of 483.39 g/mol. Its IUPAC name is N-bis[[(2S)-butan-2-yl]amino]phosphoryl-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-bis[[(2S)-butan-2-yl]amino]phosphoryl-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID98389247
Molecular FormulaC21H32BrN4O2P
Molecular Weight483.39 g/mol
Exact Mass482.14
IUPAC NameN-bis[[(2S)-butan-2-yl]amino]phosphoryl-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCC[C@H](C)NP(=O)(NC(=O)c1cc(C)n(-c2ccc(Br)cc2)c1C)N[C@@H](C)CC
InChIInChI=1S/C21H32BrN4O2P/c1-7-14(3)23-29(28,24-15(4)8-2)25-21(27)20-13-16(5)26(17(20)6)19-11-9-18(22)10-12-19/h9-15H,7-8H2,1-6H3,(H3,23,24,25,27,28)/t14-,15-/m0/s1
InChIKeyMPCIYRGRNDHEQH-GJZGRUSLSA-N
XLogP5.47
TPSA75.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.39
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide
CID 119503905
1-(4-bromophenyl)-N-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carboxamide
CID 55532311
1-(4-ethoxyphenyl)-2,5-dimethyl-N-phosphonatopyrrole-3-carboxamide
CID 7689761
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 31859819
1-(4-chlorophenyl)-2,5-dimethyl-N-[2-(methylamino)propyl]pyrrole-3-carboxamide
CID 120826815
N-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 120505660
1-(4-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide
CID 119453825
[[2,5-dimethyl-1-(4-phenylphenyl)pyrrole-3-carbonyl]amino]phosphonic acid
CID 2322164
methyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580724
N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 120508435
1-(4-bromophenyl)-N-(5-carbamoyl-2,4-difluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 56572905
1-(4-fluorophenyl)-2,5-dimethyl-N-(4-morpholin-4-ylbutan-2-yl)pyrrole-3-carboxamide
CID 86949670

Frequently Asked Questions

What is the IUPAC name of N-bis[[(2S)-butan-2-yl]amino]phosphoryl-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-bis[[(2S)-butan-2-yl]amino]phosphoryl-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide (CID 98389247) is N-bis[[(2S)-butan-2-yl]amino]phosphoryl-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-bis[[(2S)-butan-2-yl]amino]phosphoryl-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-bis[[(2S)-butan-2-yl]amino]phosphoryl-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide is CC[C@H](C)NP(=O)(NC(=O)c1cc(C)n(-c2ccc(Br)cc2)c1C)N[C@@H](C)CC.
What is the InChIKey of N-bis[[(2S)-butan-2-yl]amino]phosphoryl-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is MPCIYRGRNDHEQH-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H32BrN4O2P/c1-7-14(3)23-29(28,24-15(4)8-2)25-21(27)20-13-16(5)26(17(20)6)19-11-9-18(22)10-12-19/h9-15H,7-8H2,1-6H3,(H3,23,24,25,27,28)/t14-,15-/m0/s1.
What are the key properties of N-bis[[(2S)-butan-2-yl]amino]phosphoryl-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide?
N-bis[[(2S)-butan-2-yl]amino]phosphoryl-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 483.39 g/mol, XLogP of 5.47, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis[[(2S)-butan-2-yl]amino]phosphoryl-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 98389247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).