tert-butyl (2R)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;tert-butyl (2S)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

C62H90N6O12 — CID 158035062

IUPACtert-butyl (2R)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;tert-butyl (2S)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILESCC(C)(C)OC(=O)[C@@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCOCCN.CC(C)(C)OC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCOCCN
InChIInChI=1S/2C31H45N3O6/c2*1-30(2,3)39-24-14-12-23(13-15-24)21-26(29(37)40-31(4,5)6)34-28(36)25(20-22-10-8-7-9-11-22)33-27(35)16-18-38-19-17-32/h2*7-15,25-26H,16-21,32H2,1-6H3,(H,33,35)(H,34,36)/t25-,26+;25-,26-/m00/s1
InChIKeyFHQKUNNAUHMFOD-JSPFWLPXSA-N
MW1111.43 g/mol
LogP6.65
Rot. Bonds28

About tert-butyl (2R)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;tert-butyl (2S)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

tert-butyl (2R)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;tert-butyl (2S)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (PubChem CID 158035062) has the molecular formula C62H90N6O12 and a molecular weight of 1111.43 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;tert-butyl (2S)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;tert-butyl (2S)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
PubChem CID158035062
Molecular FormulaC62H90N6O12
Molecular Weight1111.43 g/mol
Exact Mass1110.66
IUPAC Nametert-butyl (2R)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;tert-butyl (2S)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILESCC(C)(C)OC(=O)[C@@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCOCCN.CC(C)(C)OC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCOCCN
InChIInChI=1S/2C31H45N3O6/c2*1-30(2,3)39-24-14-12-23(13-15-24)21-26(29(37)40-31(4,5)6)34-28(36)25(20-22-10-8-7-9-11-22)33-27(35)16-18-38-19-17-32/h2*7-15,25-26H,16-21,32H2,1-6H3,(H,33,35)(H,34,36)/t25-,26+;25-,26-/m00/s1
InChIKeyFHQKUNNAUHMFOD-JSPFWLPXSA-N
XLogP6.65
TPSA257.96 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001111.43
LogP ≤ 56.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;tert-butyl (2S)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate with MolForge

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Related Compounds

tert-butyl (2R,5S)-5-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-6-phenylhexanoate
CID 158510016
tert-butyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 3103082
(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[3-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]propanoic acid
CID 130431528
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
methyl (2S)-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142265
methyl (2R)-2-[[(2R)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142268
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
tert-butyl N-[(2S)-1-anilino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69346672
ethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 3691843
tert-butyl (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 22849520
tert-butyl 2-[2-(4-chlorophenyl)ethoxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 6735160

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;tert-butyl (2S)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The IUPAC name of tert-butyl (2R)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;tert-butyl (2S)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (CID 158035062) is tert-butyl (2R)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;tert-butyl (2S)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;tert-butyl (2S)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;tert-butyl (2S)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is CC(C)(C)OC(=O)[C@@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCOCCN.CC(C)(C)OC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCOCCN.
What is the InChIKey of tert-butyl (2R)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;tert-butyl (2S)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The InChIKey is FHQKUNNAUHMFOD-JSPFWLPXSA-N. The full InChI is InChI=1S/2C31H45N3O6/c2*1-30(2,3)39-24-14-12-23(13-15-24)21-26(29(37)40-31(4,5)6)34-28(36)25(20-22-10-8-7-9-11-22)33-27(35)16-18-38-19-17-32/h2*7-15,25-26H,16-21,32H2,1-6H3,(H,33,35)(H,34,36)/t25-,26+;25-,26-/m00/s1.
What are the key properties of tert-butyl (2R)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;tert-butyl (2S)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
tert-butyl (2R)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;tert-butyl (2S)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate has a molecular weight of 1111.43 g/mol, XLogP of 6.65, 28 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;tert-butyl (2S)-2-[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3-phenylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 158035062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).