tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate

C31H38N6O5 — CID 91410448

IUPACtert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
SMILESCC(C)(C)OC(=O)[C@H](CNC(=O)c1ccc(N2CCC(Nc3ncccn3)CC2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H38N6O5/c1-31(2,3)42-28(39)26(36-30(40)41-21-22-8-5-4-6-9-22)20-34-27(38)23-10-12-25(13-11-23)37-18-14-24(15-19-37)35-29-32-16-7-17-33-29/h4-13,16-17,24,26H,14-15,18-21H2,1-3H3,(H,34,38)(H,36,40)(H,32,33,35)/t26-/m0/s1
InChIKeyCHRAZLPMVNMZJD-SANMLTNESA-N
MW574.68 g/mol
LogP3.92
Rot. Bonds10

About tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate

tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate (PubChem CID 91410448) has the molecular formula C31H38N6O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
PubChem CID91410448
Molecular FormulaC31H38N6O5
Molecular Weight574.68 g/mol
Exact Mass574.29
IUPAC Nametert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
SMILESCC(C)(C)OC(=O)[C@H](CNC(=O)c1ccc(N2CCC(Nc3ncccn3)CC2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H38N6O5/c1-31(2,3)42-28(39)26(36-30(40)41-21-22-8-5-4-6-9-22)20-34-27(38)23-10-12-25(13-11-23)37-18-14-24(15-19-37)35-29-32-16-7-17-33-29/h4-13,16-17,24,26H,14-15,18-21H2,1-3H3,(H,34,38)(H,36,40)(H,32,33,35)/t26-/m0/s1
InChIKeyCHRAZLPMVNMZJD-SANMLTNESA-N
XLogP3.92
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate with MolForge

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Related Compounds

(2S)-3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 66672073
4-[[(2S)-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 91185157
benzenesulfonyl 2-amino-2-methyl-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
CID 174367600
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
N-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 133126490
tert-butyl (2S)-2-(benzenesulfonamido)-3-[[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]benzoyl]amino]propanoate
CID 131737965
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
benzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]pentyl]carbamate
CID 166376476
ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389
tert-butyl 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 66641328

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate (CID 91410448) is tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate is CC(C)(C)OC(=O)[C@H](CNC(=O)c1ccc(N2CCC(Nc3ncccn3)CC2)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate?
The InChIKey is CHRAZLPMVNMZJD-SANMLTNESA-N. The full InChI is InChI=1S/C31H38N6O5/c1-31(2,3)42-28(39)26(36-30(40)41-21-22-8-5-4-6-9-22)20-34-27(38)23-10-12-25(13-11-23)37-18-14-24(15-19-37)35-29-32-16-7-17-33-29/h4-13,16-17,24,26H,14-15,18-21H2,1-3H3,(H,34,38)(H,36,40)(H,32,33,35)/t26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate?
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate has a molecular weight of 574.68 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate is sourced from PubChem (CID 91410448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).