tert-butyl 4-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]amino]ethoxy]-3-(phenylmethoxycarbonylamino)butanoate

C36H43N3O9 — CID 118448334

IUPACtert-butyl 4-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]amino]ethoxy]-3-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)(C)OC(=O)CC(COCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H43N3O9/c1-36(2,3)48-33(42)20-29(38-35(44)47-23-28-17-11-6-12-18-28)24-45-25-32(41)37-21-31(40)39-30(19-26-13-7-4-8-14-26)34(43)46-22-27-15-9-5-10-16-27/h4-18,29-30H,19-25H2,1-3H3,(H,37,41)(H,38,44)(H,39,40)/t29?,30-/m0/s1
InChIKeyCBJNXVQKGNRPKL-ZSXSBBPPSA-N
MW661.75 g/mol
LogP3.62
Rot. Bonds17

About tert-butyl 4-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]amino]ethoxy]-3-(phenylmethoxycarbonylamino)butanoate

tert-butyl 4-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]amino]ethoxy]-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 118448334) has the molecular formula C36H43N3O9 and a molecular weight of 661.75 g/mol. Its IUPAC name is tert-butyl 4-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]amino]ethoxy]-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]amino]ethoxy]-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID118448334
Molecular FormulaC36H43N3O9
Molecular Weight661.75 g/mol
Exact Mass661.30
IUPAC Nametert-butyl 4-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]amino]ethoxy]-3-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)(C)OC(=O)CC(COCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H43N3O9/c1-36(2,3)48-33(42)20-29(38-35(44)47-23-28-17-11-6-12-18-28)24-45-25-32(41)37-21-31(40)39-30(19-26-13-7-4-8-14-26)34(43)46-22-27-15-9-5-10-16-27/h4-18,29-30H,19-25H2,1-3H3,(H,37,41)(H,38,44)(H,39,40)/t29?,30-/m0/s1
InChIKeyCBJNXVQKGNRPKL-ZSXSBBPPSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]amino]ethoxy]-3-(phenylmethoxycarbonylamino)butanoate with MolForge

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Related Compounds

(2S)-2-[[2-[[2-[2-(6-aminohexanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 118448335
benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid
CID 129315466
tert-butyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 3103082
benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate
CID 11104238
benzyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 10371852
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl (2S)-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 67634334
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
tert-butyl (3S,5R)-5-methyl-3-(phenylmethoxycarbonylamino)nonanoate
CID 141082792
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]amino]ethoxy]-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of tert-butyl 4-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]amino]ethoxy]-3-(phenylmethoxycarbonylamino)butanoate (CID 118448334) is tert-butyl 4-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]amino]ethoxy]-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for tert-butyl 4-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]amino]ethoxy]-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for tert-butyl 4-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]amino]ethoxy]-3-(phenylmethoxycarbonylamino)butanoate is CC(C)(C)OC(=O)CC(COCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 4-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]amino]ethoxy]-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is CBJNXVQKGNRPKL-ZSXSBBPPSA-N. The full InChI is InChI=1S/C36H43N3O9/c1-36(2,3)48-33(42)20-29(38-35(44)47-23-28-17-11-6-12-18-28)24-45-25-32(41)37-21-31(40)39-30(19-26-13-7-4-8-14-26)34(43)46-22-27-15-9-5-10-16-27/h4-18,29-30H,19-25H2,1-3H3,(H,37,41)(H,38,44)(H,39,40)/t29?,30-/m0/s1.
What are the key properties of tert-butyl 4-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]amino]ethoxy]-3-(phenylmethoxycarbonylamino)butanoate?
tert-butyl 4-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]amino]ethoxy]-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 661.75 g/mol, XLogP of 3.62, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]amino]ethoxy]-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 118448334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).