tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]propanoate

C27H34N4O6 — CID 12043822

IUPACtert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]propanoate
SMILESCN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2cccnc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H34N4O6/c1-27(2,3)37-25(34)21(15-18-8-10-20(11-9-18)36-26(35)30(4)5)29-24(33)22-12-13-23(32)31(22)17-19-7-6-14-28-16-19/h6-11,14,16,21-22H,12-13,15,17H2,1-5H3,(H,29,33)/t21-,22-/m0/s1
InChIKeyUIPQPUBXXVFOKR-VXKWHMMOSA-N
MW510.59 g/mol
LogP2.70
Rot. Bonds8

About tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]propanoate

tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 12043822) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]propanoate
PubChem CID12043822
Molecular FormulaC27H34N4O6
Molecular Weight510.59 g/mol
Exact Mass510.25
IUPAC Nametert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]propanoate
SMILESCN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2cccnc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H34N4O6/c1-27(2,3)37-25(34)21(15-18-8-10-20(11-9-18)36-26(35)30(4)5)29-24(33)22-12-13-23(32)31(22)17-19-7-6-14-28-16-19/h6-11,14,16,21-22H,12-13,15,17H2,1-5H3,(H,29,33)/t21-,22-/m0/s1
InChIKeyUIPQPUBXXVFOKR-VXKWHMMOSA-N
XLogP2.70
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 21349554
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-(methylamino)acetyl]amino]propanoate
CID 91410216
4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid
CID 102022444
(2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12043818
(2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 66645053
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate
CID 10257862
ethyl (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate
CID 21349548
1-benzyl-N-[3,4-dioxo-1-phenyl-4-(propan-2-yloxyamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 53257551
tert-butyl (2S)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-[4-(pyridin-3-ylmethoxy)phenyl]propanoate
CID 70060611
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-prop-2-enylpyrimidin-4-yl)amino]propanoate
CID 18337302
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(2-oxo-1-phenylmethoxycarbonylimidazolidine-4-carbonyl)amino]propanoic acid
CID 70080019
N-[(2R)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-1-benzyl-6-oxopiperidine-2-carboxamide
CID 66644739

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]propanoate (CID 12043822) is tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]propanoate is CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2cccnc2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]propanoate?
The InChIKey is UIPQPUBXXVFOKR-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-27(2,3)37-25(34)21(15-18-8-10-20(11-9-18)36-26(35)30(4)5)29-24(33)22-12-13-23(32)31(22)17-19-7-6-14-28-16-19/h6-11,14,16,21-22H,12-13,15,17H2,1-5H3,(H,29,33)/t21-,22-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]propanoate?
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 510.59 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 12043822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).