diethyl (2R)-2-[[(2S)-2-[[2-(1H-pyrrole-2-carbonylamino)acetyl]amino]propanoyl]amino]pentanedioate

C19H28N4O7 — CID 127046133

IUPACdiethyl (2R)-2-[[(2S)-2-[[2-(1H-pyrrole-2-carbonylamino)acetyl]amino]propanoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)c1ccc[nH]1)C(=O)OCC
InChIInChI=1S/C19H28N4O7/c1-4-29-16(25)9-8-14(19(28)30-5-2)23-17(26)12(3)22-15(24)11-21-18(27)13-7-6-10-20-13/h6-7,10,12,14,20H,4-5,8-9,11H2,1-3H3,(H,21,27)(H,22,24)(H,23,26)/t12-,14+/m0/s1
InChIKeyYKVUIPNIUJQZAJ-GXTWGEPZSA-N
MW424.45 g/mol
LogP-0.36
Rot. Bonds12

About diethyl (2R)-2-[[(2S)-2-[[2-(1H-pyrrole-2-carbonylamino)acetyl]amino]propanoyl]amino]pentanedioate

diethyl (2R)-2-[[(2S)-2-[[2-(1H-pyrrole-2-carbonylamino)acetyl]amino]propanoyl]amino]pentanedioate (PubChem CID 127046133) has the molecular formula C19H28N4O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is diethyl (2R)-2-[[(2S)-2-[[2-(1H-pyrrole-2-carbonylamino)acetyl]amino]propanoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2R)-2-[[(2S)-2-[[2-(1H-pyrrole-2-carbonylamino)acetyl]amino]propanoyl]amino]pentanedioate
PubChem CID127046133
Molecular FormulaC19H28N4O7
Molecular Weight424.45 g/mol
Exact Mass424.20
IUPAC Namediethyl (2R)-2-[[(2S)-2-[[2-(1H-pyrrole-2-carbonylamino)acetyl]amino]propanoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)c1ccc[nH]1)C(=O)OCC
InChIInChI=1S/C19H28N4O7/c1-4-29-16(25)9-8-14(19(28)30-5-2)23-17(26)12(3)22-15(24)11-21-18(27)13-7-6-10-20-13/h6-7,10,12,14,20H,4-5,8-9,11H2,1-3H3,(H,21,27)(H,22,24)(H,23,26)/t12-,14+/m0/s1
InChIKeyYKVUIPNIUJQZAJ-GXTWGEPZSA-N
XLogP-0.36
TPSA155.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-2-[[(2S)-2-[[2-(1H-pyrrole-2-carbonylamino)acetyl]amino]propanoyl]amino]pentanedioate?
The IUPAC name of diethyl (2R)-2-[[(2S)-2-[[2-(1H-pyrrole-2-carbonylamino)acetyl]amino]propanoyl]amino]pentanedioate (CID 127046133) is diethyl (2R)-2-[[(2S)-2-[[2-(1H-pyrrole-2-carbonylamino)acetyl]amino]propanoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2R)-2-[[(2S)-2-[[2-(1H-pyrrole-2-carbonylamino)acetyl]amino]propanoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2R)-2-[[(2S)-2-[[2-(1H-pyrrole-2-carbonylamino)acetyl]amino]propanoyl]amino]pentanedioate is CCOC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)c1ccc[nH]1)C(=O)OCC.
What is the InChIKey of diethyl (2R)-2-[[(2S)-2-[[2-(1H-pyrrole-2-carbonylamino)acetyl]amino]propanoyl]amino]pentanedioate?
The InChIKey is YKVUIPNIUJQZAJ-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H28N4O7/c1-4-29-16(25)9-8-14(19(28)30-5-2)23-17(26)12(3)22-15(24)11-21-18(27)13-7-6-10-20-13/h6-7,10,12,14,20H,4-5,8-9,11H2,1-3H3,(H,21,27)(H,22,24)(H,23,26)/t12-,14+/m0/s1.
What are the key properties of diethyl (2R)-2-[[(2S)-2-[[2-(1H-pyrrole-2-carbonylamino)acetyl]amino]propanoyl]amino]pentanedioate?
diethyl (2R)-2-[[(2S)-2-[[2-(1H-pyrrole-2-carbonylamino)acetyl]amino]propanoyl]amino]pentanedioate has a molecular weight of 424.45 g/mol, XLogP of -0.36, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R)-2-[[(2S)-2-[[2-(1H-pyrrole-2-carbonylamino)acetyl]amino]propanoyl]amino]pentanedioate is sourced from PubChem (CID 127046133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).