dibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate

C36H43N3O9 — CID 99653741

IUPACdibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C36H43N3O9/c1-36(2,3)48-35(44)39-30(25-45-22-26-13-7-4-8-14-26)33(42)37-21-31(40)38-29(34(43)47-24-28-17-11-6-12-18-28)19-20-32(41)46-23-27-15-9-5-10-16-27/h4-18,29-30H,19-25H2,1-3H3,(H,37,42)(H,38,40)(H,39,44)/t29-,30-/m0/s1
InChIKeyYAKQZSLOIXXSML-KYJUHHDHSA-N
MW661.75 g/mol
LogP3.96
Rot. Bonds17

About dibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate

dibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate (PubChem CID 99653741) has the molecular formula C36H43N3O9 and a molecular weight of 661.75 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate
PubChem CID99653741
Molecular FormulaC36H43N3O9
Molecular Weight661.75 g/mol
Exact Mass661.30
IUPAC Namedibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C36H43N3O9/c1-36(2,3)48-35(44)39-30(25-45-22-26-13-7-4-8-14-26)33(42)37-21-31(40)38-29(34(43)47-24-28-17-11-6-12-18-28)19-20-32(41)46-23-27-15-9-5-10-16-27/h4-18,29-30H,19-25H2,1-3H3,(H,37,42)(H,38,40)(H,39,44)/t29-,30-/m0/s1
InChIKeyYAKQZSLOIXXSML-KYJUHHDHSA-N
XLogP3.96
TPSA158.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.75
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate with MolForge

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Related Compounds

dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate
CID 67675694
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
CID 102113692
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
5-O-benzyl 1-O-methyl (2R)-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioate
CID 10578952
benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 174723428
dibenzyl (2S)-2-[[2-[[(4S)-5-[[2-[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
CID 102046074
dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate
CID 166879231
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate?
The IUPAC name of dibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate (CID 99653741) is dibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate.
What is the SMILES notation for dibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate?
The canonical SMILES for dibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate is CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate?
The InChIKey is YAKQZSLOIXXSML-KYJUHHDHSA-N. The full InChI is InChI=1S/C36H43N3O9/c1-36(2,3)48-35(44)39-30(25-45-22-26-13-7-4-8-14-26)33(42)37-21-31(40)38-29(34(43)47-24-28-17-11-6-12-18-28)19-20-32(41)46-23-27-15-9-5-10-16-27/h4-18,29-30H,19-25H2,1-3H3,(H,37,42)(H,38,40)(H,39,44)/t29-,30-/m0/s1.
What are the key properties of dibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate?
dibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate has a molecular weight of 661.75 g/mol, XLogP of 3.96, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate is sourced from PubChem (CID 99653741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).