2-[4-[3-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]triazol-1-yl]acetic acid

C25H26N6O6 — CID 127043302

IUPAC2-[4-[3-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2cccc(NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)OCc3ccccc3)c2)nn1
InChIInChI=1S/C25H26N6O6/c32-22(13-26-25(36)37-16-17-6-2-1-3-7-17)31-11-5-10-21(31)24(35)27-19-9-4-8-18(12-19)20-14-30(29-28-20)15-23(33)34/h1-4,6-9,12,14,21H,5,10-11,13,15-16H2,(H,26,36)(H,27,35)(H,33,34)/t21-/m0/s1
InChIKeyQMTOKXZHLCYPTM-NRFANRHFSA-N
MW506.52 g/mol
LogP1.89
Rot. Bonds9

About 2-[4-[3-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]triazol-1-yl]acetic acid

2-[4-[3-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]triazol-1-yl]acetic acid (PubChem CID 127043302) has the molecular formula C25H26N6O6 and a molecular weight of 506.52 g/mol. Its IUPAC name is 2-[4-[3-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]triazol-1-yl]acetic acid
PubChem CID127043302
Molecular FormulaC25H26N6O6
Molecular Weight506.52 g/mol
Exact Mass506.19
IUPAC Name2-[4-[3-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2cccc(NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)OCc3ccccc3)c2)nn1
InChIInChI=1S/C25H26N6O6/c32-22(13-26-25(36)37-16-17-6-2-1-3-7-17)31-11-5-10-21(31)24(35)27-19-9-4-8-18(12-19)20-14-30(29-28-20)15-23(33)34/h1-4,6-9,12,14,21H,5,10-11,13,15-16H2,(H,26,36)(H,27,35)(H,33,34)/t21-/m0/s1
InChIKeyQMTOKXZHLCYPTM-NRFANRHFSA-N
XLogP1.89
TPSA155.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]triazol-1-yl]acetic acid (CID 127043302) is 2-[4-[3-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(-c2cccc(NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)OCc3ccccc3)c2)nn1.
What is the InChIKey of 2-[4-[3-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]triazol-1-yl]acetic acid?
The InChIKey is QMTOKXZHLCYPTM-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26N6O6/c32-22(13-26-25(36)37-16-17-6-2-1-3-7-17)31-11-5-10-21(31)24(35)27-19-9-4-8-18(12-19)20-14-30(29-28-20)15-23(33)34/h1-4,6-9,12,14,21H,5,10-11,13,15-16H2,(H,26,36)(H,27,35)(H,33,34)/t21-/m0/s1.
What are the key properties of 2-[4-[3-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]triazol-1-yl]acetic acid?
2-[4-[3-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]triazol-1-yl]acetic acid has a molecular weight of 506.52 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 127043302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).