methyl 3-bromo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrole-2-carboxylate

C17H18BrN3O5 — CID 86722049

IUPACmethyl 3-bromo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(Br)ccn1NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H18BrN3O5/c1-11(19-17(24)26-10-12-6-4-3-5-7-12)15(22)20-21-9-8-13(18)14(21)16(23)25-2/h3-9,11H,10H2,1-2H3,(H,19,24)(H,20,22)/t11-/m0/s1
InChIKeyJBWHVEOPHUZRGD-NSHDSACASA-N
MW424.25 g/mol
LogP2.42
Rot. Bonds6

About methyl 3-bromo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrole-2-carboxylate

methyl 3-bromo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrole-2-carboxylate (PubChem CID 86722049) has the molecular formula C17H18BrN3O5 and a molecular weight of 424.25 g/mol. Its IUPAC name is methyl 3-bromo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrole-2-carboxylate
PubChem CID86722049
Molecular FormulaC17H18BrN3O5
Molecular Weight424.25 g/mol
Exact Mass423.04
IUPAC Namemethyl 3-bromo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(Br)ccn1NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H18BrN3O5/c1-11(19-17(24)26-10-12-6-4-3-5-7-12)15(22)20-21-9-8-13(18)14(21)16(23)25-2/h3-9,11H,10H2,1-2H3,(H,19,24)(H,20,22)/t11-/m0/s1
InChIKeyJBWHVEOPHUZRGD-NSHDSACASA-N
XLogP2.42
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-bromo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrole-2-carboxylate (CID 86722049) is methyl 3-bromo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-bromo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrole-2-carboxylate is COC(=O)c1c(Br)ccn1NC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-bromo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrole-2-carboxylate?
The InChIKey is JBWHVEOPHUZRGD-NSHDSACASA-N. The full InChI is InChI=1S/C17H18BrN3O5/c1-11(19-17(24)26-10-12-6-4-3-5-7-12)15(22)20-21-9-8-13(18)14(21)16(23)25-2/h3-9,11H,10H2,1-2H3,(H,19,24)(H,20,22)/t11-/m0/s1.
What are the key properties of methyl 3-bromo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrole-2-carboxylate?
methyl 3-bromo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrole-2-carboxylate has a molecular weight of 424.25 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrole-2-carboxylate is sourced from PubChem (CID 86722049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).