tert-butyl 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(5-methylpyrimidin-2-yl)phenyl]propanoyl]amino]propanoate

C32H40N4O4 — CID 163947660

IUPACtert-butyl 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(5-methylpyrimidin-2-yl)phenyl]propanoyl]amino]propanoate
SMILESCc1cnc(-c2ccc(C[C@H](NC(=O)c3ccc(C(C)(C)C)cc3)C(=O)NCCC(=O)OC(C)(C)C)cc2)nc1
InChIInChI=1S/C32H40N4O4/c1-21-19-34-28(35-20-21)23-10-8-22(9-11-23)18-26(30(39)33-17-16-27(37)40-32(5,6)7)36-29(38)24-12-14-25(15-13-24)31(2,3)4/h8-15,19-20,26H,16-18H2,1-7H3,(H,33,39)(H,36,38)/t26-/m0/s1
InChIKeyRWNWRAKGVDWMSH-SANMLTNESA-N
MW544.70 g/mol
LogP4.94
Rot. Bonds9

About tert-butyl 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(5-methylpyrimidin-2-yl)phenyl]propanoyl]amino]propanoate

tert-butyl 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(5-methylpyrimidin-2-yl)phenyl]propanoyl]amino]propanoate (PubChem CID 163947660) has the molecular formula C32H40N4O4 and a molecular weight of 544.70 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(5-methylpyrimidin-2-yl)phenyl]propanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(5-methylpyrimidin-2-yl)phenyl]propanoyl]amino]propanoate
PubChem CID163947660
Molecular FormulaC32H40N4O4
Molecular Weight544.70 g/mol
Exact Mass544.30
IUPAC Nametert-butyl 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(5-methylpyrimidin-2-yl)phenyl]propanoyl]amino]propanoate
SMILESCc1cnc(-c2ccc(C[C@H](NC(=O)c3ccc(C(C)(C)C)cc3)C(=O)NCCC(=O)OC(C)(C)C)cc2)nc1
InChIInChI=1S/C32H40N4O4/c1-21-19-34-28(35-20-21)23-10-8-22(9-11-23)18-26(30(39)33-17-16-27(37)40-32(5,6)7)36-29(38)24-12-14-25(15-13-24)31(2,3)4/h8-15,19-20,26H,16-18H2,1-7H3,(H,33,39)(H,36,38)/t26-/m0/s1
InChIKeyRWNWRAKGVDWMSH-SANMLTNESA-N
XLogP4.94
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoate;ethane
CID 145098999
3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-[(4-tert-butylphenyl)methoxy]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 123505985
3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 123254139
tert-butyl 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetate;ethane;hexane
CID 144758624
tert-butyl 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetate;ethane
CID 145099109
(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoate
CID 158147249
N-[(2S)-3-[4-[5-(4-methylphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(3-oxobutylamino)propan-2-yl]benzamide
CID 163980221
3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 123799873
2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid;1-tert-butyl-4-methylbenzene;ethane
CID 144758590
4-tert-butyl-N-[1-(2,2-dihydroxyethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]benzamide
CID 123469173
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
CID 123432770
2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid;ethane
CID 144758592

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(5-methylpyrimidin-2-yl)phenyl]propanoyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(5-methylpyrimidin-2-yl)phenyl]propanoyl]amino]propanoate (CID 163947660) is tert-butyl 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(5-methylpyrimidin-2-yl)phenyl]propanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(5-methylpyrimidin-2-yl)phenyl]propanoyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(5-methylpyrimidin-2-yl)phenyl]propanoyl]amino]propanoate is Cc1cnc(-c2ccc(C[C@H](NC(=O)c3ccc(C(C)(C)C)cc3)C(=O)NCCC(=O)OC(C)(C)C)cc2)nc1.
What is the InChIKey of tert-butyl 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(5-methylpyrimidin-2-yl)phenyl]propanoyl]amino]propanoate?
The InChIKey is RWNWRAKGVDWMSH-SANMLTNESA-N. The full InChI is InChI=1S/C32H40N4O4/c1-21-19-34-28(35-20-21)23-10-8-22(9-11-23)18-26(30(39)33-17-16-27(37)40-32(5,6)7)36-29(38)24-12-14-25(15-13-24)31(2,3)4/h8-15,19-20,26H,16-18H2,1-7H3,(H,33,39)(H,36,38)/t26-/m0/s1.
What are the key properties of tert-butyl 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(5-methylpyrimidin-2-yl)phenyl]propanoyl]amino]propanoate?
tert-butyl 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(5-methylpyrimidin-2-yl)phenyl]propanoyl]amino]propanoate has a molecular weight of 544.70 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(5-methylpyrimidin-2-yl)phenyl]propanoyl]amino]propanoate is sourced from PubChem (CID 163947660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).