2-[4-[3-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]triazol-1-yl]acetic acid

C32H34N6O7 — CID 127044682

IUPAC2-[4-[3-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2cccc(NC(=O)[C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)c2)nn1
InChIInChI=1S/C32H34N6O7/c39-29(40)20-38-19-28(36-37-38)25-14-9-15-26(18-25)34-30(41)27(35-32(43)45-22-24-12-5-2-6-13-24)16-7-8-17-33-31(42)44-21-23-10-3-1-4-11-23/h1-6,9-15,18-19,27H,7-8,16-17,20-22H2,(H,33,42)(H,34,41)(H,35,43)(H,39,40)/t27-/m0/s1
InChIKeyNNOKLCIVZHAEGS-MHZLTWQESA-N
MW614.66 g/mol
LogP4.36
Rot. Bonds15

About 2-[4-[3-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]triazol-1-yl]acetic acid

2-[4-[3-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]triazol-1-yl]acetic acid (PubChem CID 127044682) has the molecular formula C32H34N6O7 and a molecular weight of 614.66 g/mol. Its IUPAC name is 2-[4-[3-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]triazol-1-yl]acetic acid
PubChem CID127044682
Molecular FormulaC32H34N6O7
Molecular Weight614.66 g/mol
Exact Mass614.25
IUPAC Name2-[4-[3-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2cccc(NC(=O)[C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)c2)nn1
InChIInChI=1S/C32H34N6O7/c39-29(40)20-38-19-28(36-37-38)25-14-9-15-26(18-25)34-30(41)27(35-32(43)45-22-24-12-5-2-6-13-24)16-7-8-17-33-31(42)44-21-23-10-3-1-4-11-23/h1-6,9-15,18-19,27H,7-8,16-17,20-22H2,(H,33,42)(H,34,41)(H,35,43)(H,39,40)/t27-/m0/s1
InChIKeyNNOKLCIVZHAEGS-MHZLTWQESA-N
XLogP4.36
TPSA173.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.66
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]triazol-1-yl]acetic acid (CID 127044682) is 2-[4-[3-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(-c2cccc(NC(=O)[C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)c2)nn1.
What is the InChIKey of 2-[4-[3-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]triazol-1-yl]acetic acid?
The InChIKey is NNOKLCIVZHAEGS-MHZLTWQESA-N. The full InChI is InChI=1S/C32H34N6O7/c39-29(40)20-38-19-28(36-37-38)25-14-9-15-26(18-25)34-30(41)27(35-32(43)45-22-24-12-5-2-6-13-24)16-7-8-17-33-31(42)44-21-23-10-3-1-4-11-23/h1-6,9-15,18-19,27H,7-8,16-17,20-22H2,(H,33,42)(H,34,41)(H,35,43)(H,39,40)/t27-/m0/s1.
What are the key properties of 2-[4-[3-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]triazol-1-yl]acetic acid?
2-[4-[3-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]triazol-1-yl]acetic acid has a molecular weight of 614.66 g/mol, XLogP of 4.36, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 127044682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).