tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(benzhydrylideneamino)-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate

C38H41N3O4 — CID 101231885

IUPACtert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(benzhydrylideneamino)-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)N=C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C38H41N3O4/c1-27(35(42)41-33(37(44)45-38(2,3)4)26-29-19-11-6-12-20-29)39-36(43)32(25-28-17-9-5-10-18-28)40-34(30-21-13-7-14-22-30)31-23-15-8-16-24-31/h5-24,27,32-33H,25-26H2,1-4H3,(H,39,43)(H,41,42)/t27-,32-,33-/m0/s1
InChIKeySNEWEDNHZTVEHA-GIBUXBDZSA-N
MW603.76 g/mol
LogP5.71
Rot. Bonds12

About tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(benzhydrylideneamino)-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate

tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(benzhydrylideneamino)-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate (PubChem CID 101231885) has the molecular formula C38H41N3O4 and a molecular weight of 603.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(benzhydrylideneamino)-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(benzhydrylideneamino)-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate
PubChem CID101231885
Molecular FormulaC38H41N3O4
Molecular Weight603.76 g/mol
Exact Mass603.31
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(benzhydrylideneamino)-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)N=C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C38H41N3O4/c1-27(35(42)41-33(37(44)45-38(2,3)4)26-29-19-11-6-12-20-29)39-36(43)32(25-28-17-9-5-10-18-28)40-34(30-21-13-7-14-22-30)31-23-15-8-16-24-31/h5-24,27,32-33H,25-26H2,1-4H3,(H,39,43)(H,41,42)/t27-,32-,33-/m0/s1
InChIKeySNEWEDNHZTVEHA-GIBUXBDZSA-N
XLogP5.71
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.76
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 11349880
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
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CID 73300495
ethyl 2-[[1-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 117069150
ethyl (2S)-2-[[(2R)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 124527339
tert-butyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoate
CID 91979566
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 175818878
tert-butyl (2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoate
CID 175800773
tert-butyl (2S)-2-(benzhydrylideneamino)-2-deuterio-3-phenylpropanoate
CID 101192341
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid
CID 54198751

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(benzhydrylideneamino)-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(benzhydrylideneamino)-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate (CID 101231885) is tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(benzhydrylideneamino)-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(benzhydrylideneamino)-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(benzhydrylideneamino)-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate is C[C@H](NC(=O)[C@H](Cc1ccccc1)N=C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(benzhydrylideneamino)-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate?
The InChIKey is SNEWEDNHZTVEHA-GIBUXBDZSA-N. The full InChI is InChI=1S/C38H41N3O4/c1-27(35(42)41-33(37(44)45-38(2,3)4)26-29-19-11-6-12-20-29)39-36(43)32(25-28-17-9-5-10-18-28)40-34(30-21-13-7-14-22-30)31-23-15-8-16-24-31/h5-24,27,32-33H,25-26H2,1-4H3,(H,39,43)(H,41,42)/t27-,32-,33-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(benzhydrylideneamino)-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate?
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(benzhydrylideneamino)-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate has a molecular weight of 603.76 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(benzhydrylideneamino)-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 101231885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).