benzhydryl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium

C25H29N2O3+ — CID 7971126

IUPACbenzhydryl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH2+]C(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C25H28N2O3/c1-5-30-25(29)21-16(2)22(26-17(21)3)24(28)18(4)27-23(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,23,26-27H,5H2,1-4H3/p+1/t18-/m0/s1
InChIKeyJGGWMCVRDLDSIL-SFHVURJKSA-O
MW405.52 g/mol
LogP3.73
Rot. Bonds8

About benzhydryl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium

benzhydryl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium (PubChem CID 7971126) has the molecular formula C25H29N2O3+ and a molecular weight of 405.52 g/mol. Its IUPAC name is benzhydryl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Namebenzhydryl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium
PubChem CID7971126
Molecular FormulaC25H29N2O3+
Molecular Weight405.52 g/mol
Exact Mass405.22
IUPAC Namebenzhydryl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH2+]C(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C25H28N2O3/c1-5-30-25(29)21-16(2)22(26-17(21)3)24(28)18(4)27-23(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,23,26-27H,5H2,1-4H3/p+1/t18-/m0/s1
InChIKeyJGGWMCVRDLDSIL-SFHVURJKSA-O
XLogP3.73
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8755533
ethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7971122
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866803
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866810
ethyl 5-(benzhydrylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7930994
ethyl 5-[2-(benzhydrylamino)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7971240
ethyl 5-[2-(2-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16523866
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9133171
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9133173
ethyl 5-[(2S)-2-(2-chlorophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7816032
4-O-ethyl 2-O-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634348
ethyl 5-[(2R)-2-(2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986611

Frequently Asked Questions

What is the IUPAC name of benzhydryl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium?
The IUPAC name of benzhydryl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium (CID 7971126) is benzhydryl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for benzhydryl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium?
The canonical SMILES for benzhydryl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium is CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH2+]C(c2ccccc2)c2ccccc2)c1C.
What is the InChIKey of benzhydryl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium?
The InChIKey is JGGWMCVRDLDSIL-SFHVURJKSA-O. The full InChI is InChI=1S/C25H28N2O3/c1-5-30-25(29)21-16(2)22(26-17(21)3)24(28)18(4)27-23(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,23,26-27H,5H2,1-4H3/p+1/t18-/m0/s1.
What are the key properties of benzhydryl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium?
benzhydryl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium has a molecular weight of 405.52 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 7971126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).