benzyl 2-[3-[[[1-[4-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]triazol-4-yl]methyl-benzylamino]methyl]phenyl]acetate

C44H43N7O5 — CID 155377375

IUPACbenzyl 2-[3-[[[1-[4-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]triazol-4-yl]methyl-benzylamino]methyl]phenyl]acetate
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccc(-n2cc(CN(Cc3ccccc3)Cc3cccc(CC(=O)OCc4ccccc4)c3)nn2)cc1
InChIInChI=1S/C44H43N7O5/c45-43(54)40(24-32-11-4-1-5-12-32)47-41(52)26-46-44(55)37-19-21-39(22-20-37)51-30-38(48-49-51)29-50(27-33-13-6-2-7-14-33)28-36-18-10-17-35(23-36)25-42(53)56-31-34-15-8-3-9-16-34/h1-23,30,40H,24-29,31H2,(H2,45,54)(H,46,55)(H,47,52)/t40-/m0/s1
InChIKeyFPXBYAPBBBGDNI-FAIXQHPJSA-N
MW749.87 g/mol
LogP4.70
Rot. Bonds18

About benzyl 2-[3-[[[1-[4-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]triazol-4-yl]methyl-benzylamino]methyl]phenyl]acetate

benzyl 2-[3-[[[1-[4-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]triazol-4-yl]methyl-benzylamino]methyl]phenyl]acetate (PubChem CID 155377375) has the molecular formula C44H43N7O5 and a molecular weight of 749.87 g/mol. Its IUPAC name is benzyl 2-[3-[[[1-[4-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]triazol-4-yl]methyl-benzylamino]methyl]phenyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-[[[1-[4-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]triazol-4-yl]methyl-benzylamino]methyl]phenyl]acetate
PubChem CID155377375
Molecular FormulaC44H43N7O5
Molecular Weight749.87 g/mol
Exact Mass749.33
IUPAC Namebenzyl 2-[3-[[[1-[4-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]triazol-4-yl]methyl-benzylamino]methyl]phenyl]acetate
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccc(-n2cc(CN(Cc3ccccc3)Cc3cccc(CC(=O)OCc4ccccc4)c3)nn2)cc1
InChIInChI=1S/C44H43N7O5/c45-43(54)40(24-32-11-4-1-5-12-32)47-41(52)26-46-44(55)37-19-21-39(22-20-37)51-30-38(48-49-51)29-50(27-33-13-6-2-7-14-33)28-36-18-10-17-35(23-36)25-42(53)56-31-34-15-8-3-9-16-34/h1-23,30,40H,24-29,31H2,(H2,45,54)(H,46,55)(H,47,52)/t40-/m0/s1
InChIKeyFPXBYAPBBBGDNI-FAIXQHPJSA-N
XLogP4.70
TPSA161.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500749.87
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze benzyl 2-[3-[[[1-[4-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]triazol-4-yl]methyl-benzylamino]methyl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-[[[1-[4-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]triazol-4-yl]methyl-benzylamino]methyl]phenyl]acetate?
The IUPAC name of benzyl 2-[3-[[[1-[4-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]triazol-4-yl]methyl-benzylamino]methyl]phenyl]acetate (CID 155377375) is benzyl 2-[3-[[[1-[4-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]triazol-4-yl]methyl-benzylamino]methyl]phenyl]acetate.
What is the SMILES notation for benzyl 2-[3-[[[1-[4-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]triazol-4-yl]methyl-benzylamino]methyl]phenyl]acetate?
The canonical SMILES for benzyl 2-[3-[[[1-[4-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]triazol-4-yl]methyl-benzylamino]methyl]phenyl]acetate is NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccc(-n2cc(CN(Cc3ccccc3)Cc3cccc(CC(=O)OCc4ccccc4)c3)nn2)cc1.
What is the InChIKey of benzyl 2-[3-[[[1-[4-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]triazol-4-yl]methyl-benzylamino]methyl]phenyl]acetate?
The InChIKey is FPXBYAPBBBGDNI-FAIXQHPJSA-N. The full InChI is InChI=1S/C44H43N7O5/c45-43(54)40(24-32-11-4-1-5-12-32)47-41(52)26-46-44(55)37-19-21-39(22-20-37)51-30-38(48-49-51)29-50(27-33-13-6-2-7-14-33)28-36-18-10-17-35(23-36)25-42(53)56-31-34-15-8-3-9-16-34/h1-23,30,40H,24-29,31H2,(H2,45,54)(H,46,55)(H,47,52)/t40-/m0/s1.
What are the key properties of benzyl 2-[3-[[[1-[4-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]triazol-4-yl]methyl-benzylamino]methyl]phenyl]acetate?
benzyl 2-[3-[[[1-[4-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]triazol-4-yl]methyl-benzylamino]methyl]phenyl]acetate has a molecular weight of 749.87 g/mol, XLogP of 4.70, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-[[[1-[4-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]triazol-4-yl]methyl-benzylamino]methyl]phenyl]acetate is sourced from PubChem (CID 155377375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).