tert-butyl 2-[6-methyl-2-oxo-3-[[(2R)-1-phenyl-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]-1-pyridinyl]acetate

C29H35N3O5 — CID 20639595

IUPACtert-butyl 2-[6-methyl-2-oxo-3-[[(2R)-1-phenyl-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]-1-pyridinyl]acetate
SMILESCc1ccc(N[C@@H](CNC(=O)OCc2ccccc2)Cc2ccccc2)c(=O)n1CC(=O)OC(C)(C)C
InChIInChI=1S/C29H35N3O5/c1-21-15-16-25(27(34)32(21)19-26(33)37-29(2,3)4)31-24(17-22-11-7-5-8-12-22)18-30-28(35)36-20-23-13-9-6-10-14-23/h5-16,24,31H,17-20H2,1-4H3,(H,30,35)/t24-/m1/s1
InChIKeyYZPRHSPFCHBERT-XMMPIXPASA-N
MW505.62 g/mol
LogP4.45
Rot. Bonds10

About tert-butyl 2-[6-methyl-2-oxo-3-[[(2R)-1-phenyl-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]-1-pyridinyl]acetate

tert-butyl 2-[6-methyl-2-oxo-3-[[(2R)-1-phenyl-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]-1-pyridinyl]acetate (PubChem CID 20639595) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is tert-butyl 2-[6-methyl-2-oxo-3-[[(2R)-1-phenyl-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]-1-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-methyl-2-oxo-3-[[(2R)-1-phenyl-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]-1-pyridinyl]acetate
PubChem CID20639595
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Nametert-butyl 2-[6-methyl-2-oxo-3-[[(2R)-1-phenyl-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]-1-pyridinyl]acetate
SMILESCc1ccc(N[C@@H](CNC(=O)OCc2ccccc2)Cc2ccccc2)c(=O)n1CC(=O)OC(C)(C)C
InChIInChI=1S/C29H35N3O5/c1-21-15-16-25(27(34)32(21)19-26(33)37-29(2,3)4)31-24(17-22-11-7-5-8-12-22)18-30-28(35)36-20-23-13-9-6-10-14-23/h5-16,24,31H,17-20H2,1-4H3,(H,30,35)/t24-/m1/s1
InChIKeyYZPRHSPFCHBERT-XMMPIXPASA-N
XLogP4.45
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[6-methyl-2-oxo-3-[[(2R)-1-phenyl-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]-1-pyridinyl]acetate with MolForge

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Related Compounds

tert-butyl 2-[2,3,4-trimethyl-6-oxo-5-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate
CID 54490803
2-[6-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate
CID 18172501
benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59366972
tert-butyl 4-(phenylmethoxycarbonylamino)-3-(prop-2-enylamino)butanoate
CID 101273150
benzyl N-[1-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate
CID 123366231
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1-(phenylmethoxycarbonylamino)propan-2-yl]amino]acetate
CID 23510759
benzyl N-[3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 86731707
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate
CID 10412070
benzyl N-[(2R)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 59199757
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-methyl-2-oxo-3-[[(2R)-1-phenyl-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]-1-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[6-methyl-2-oxo-3-[[(2R)-1-phenyl-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]-1-pyridinyl]acetate (CID 20639595) is tert-butyl 2-[6-methyl-2-oxo-3-[[(2R)-1-phenyl-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]-1-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[6-methyl-2-oxo-3-[[(2R)-1-phenyl-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]-1-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[6-methyl-2-oxo-3-[[(2R)-1-phenyl-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]-1-pyridinyl]acetate is Cc1ccc(N[C@@H](CNC(=O)OCc2ccccc2)Cc2ccccc2)c(=O)n1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[6-methyl-2-oxo-3-[[(2R)-1-phenyl-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]-1-pyridinyl]acetate?
The InChIKey is YZPRHSPFCHBERT-XMMPIXPASA-N. The full InChI is InChI=1S/C29H35N3O5/c1-21-15-16-25(27(34)32(21)19-26(33)37-29(2,3)4)31-24(17-22-11-7-5-8-12-22)18-30-28(35)36-20-23-13-9-6-10-14-23/h5-16,24,31H,17-20H2,1-4H3,(H,30,35)/t24-/m1/s1.
What are the key properties of tert-butyl 2-[6-methyl-2-oxo-3-[[(2R)-1-phenyl-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]-1-pyridinyl]acetate?
tert-butyl 2-[6-methyl-2-oxo-3-[[(2R)-1-phenyl-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]-1-pyridinyl]acetate has a molecular weight of 505.62 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-methyl-2-oxo-3-[[(2R)-1-phenyl-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]-1-pyridinyl]acetate is sourced from PubChem (CID 20639595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).