tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

C36H45N3O5 — CID 70061106

IUPACtert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCCCCC1
InChIInChI=1S/C36H45N3O5/c1-36(2,3)44-34(41)32(25-28-18-20-30(21-19-28)43-26-29-16-10-7-11-17-29)37-33(40)31(24-27-14-8-6-9-15-27)38-35(42)39-22-12-4-5-13-23-39/h6-11,14-21,31-32H,4-5,12-13,22-26H2,1-3H3,(H,37,40)(H,38,42)/t31-,32?/m1/s1
InChIKeyXDLVVGWXRYOBSZ-XGDNGBMYSA-N
MW599.77 g/mol
LogP5.83
Rot. Bonds11

About tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 70061106) has the molecular formula C36H45N3O5 and a molecular weight of 599.77 g/mol. Its IUPAC name is tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID70061106
Molecular FormulaC36H45N3O5
Molecular Weight599.77 g/mol
Exact Mass599.34
IUPAC Nametert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCCCCC1
InChIInChI=1S/C36H45N3O5/c1-36(2,3)44-34(41)32(25-28-18-20-30(21-19-28)43-26-29-16-10-7-11-17-29)37-33(40)31(24-27-14-8-6-9-15-27)38-35(42)39-22-12-4-5-13-23-39/h6-11,14-21,31-32H,4-5,12-13,22-26H2,1-3H3,(H,37,40)(H,38,42)/t31-,32?/m1/s1
InChIKeyXDLVVGWXRYOBSZ-XGDNGBMYSA-N
XLogP5.83
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.77
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70060277
tert-butyl (2S)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-[4-(pyridin-3-ylmethoxy)phenyl]propanoate
CID 70060611
N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]amino]pentan-2-yl]azepane-1-carboxamide
CID 70059494
tert-butyl (2R)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57119633
N-[4-methyl-1-[[1-[(2-methylpropan-2-yl)oxy]-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide
CID 18711790
tert-butyl 2-[[4-methyl-2-(propan-2-ylcarbamoylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70058845
tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57152503
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
N-[(2S)-4-methyl-1-[[(2S)-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide
CID 70061137
tert-butyl 2-[[2-(benzylcarbamoylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70058969
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
tert-butyl 4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]piperazine-1-carboxylate
CID 14723522

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 70061106) is tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is CC(C)(C)OC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCCCCC1.
What is the InChIKey of tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is XDLVVGWXRYOBSZ-XGDNGBMYSA-N. The full InChI is InChI=1S/C36H45N3O5/c1-36(2,3)44-34(41)32(25-28-18-20-30(21-19-28)43-26-29-16-10-7-11-17-29)37-33(40)31(24-27-14-8-6-9-15-27)38-35(42)39-22-12-4-5-13-23-39/h6-11,14-21,31-32H,4-5,12-13,22-26H2,1-3H3,(H,37,40)(H,38,42)/t31-,32?/m1/s1.
What are the key properties of tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 599.77 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 70061106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).