tert-butyl N-[(2S)-1-[(5-amino-1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate

C52H62N12O6 — CID 160744155

IUPACtert-butyl N-[(2S)-1-[(5-amino-1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate
SMILESCn1c(NC[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)nc(-c2ccncc2)c(-n2cccc2)c1=O.Cn1c(NC[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)nc(-c2ccncc2)c(N)c1=O
InChIInChI=1S/C28H32N6O3.C24H30N6O3/c1-28(2,3)37-27(36)31-22(18-20-10-6-5-7-11-20)19-30-26-32-23(21-12-14-29-15-13-21)24(25(35)33(26)4)34-16-8-9-17-34;1-24(2,3)33-23(32)28-18(14-16-8-6-5-7-9-16)15-27-22-29-20(17-10-12-26-13-11-17)19(25)21(31)30(22)4/h5-17,22H,18-19H2,1-4H3,(H,30,32)(H,31,36);5-13,18H,14-15,25H2,1-4H3,(H,27,29)(H,28,32)/t22-;18-/m00/s1
InChIKeyRVYZSUIYVWGSCW-XHBOBUFASA-N
MW951.15 g/mol
LogP7.15
Rot. Bonds15

About tert-butyl N-[(2S)-1-[(5-amino-1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(5-amino-1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate (PubChem CID 160744155) has the molecular formula C52H62N12O6 and a molecular weight of 951.15 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(5-amino-1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(5-amino-1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate
PubChem CID160744155
Molecular FormulaC52H62N12O6
Molecular Weight951.15 g/mol
Exact Mass950.49
IUPAC Nametert-butyl N-[(2S)-1-[(5-amino-1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate
SMILESCn1c(NC[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)nc(-c2ccncc2)c(-n2cccc2)c1=O.Cn1c(NC[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)nc(-c2ccncc2)c(N)c1=O
InChIInChI=1S/C28H32N6O3.C24H30N6O3/c1-28(2,3)37-27(36)31-22(18-20-10-6-5-7-11-20)19-30-26-32-23(21-12-14-29-15-13-21)24(25(35)33(26)4)34-16-8-9-17-34;1-24(2,3)33-23(32)28-18(14-16-8-6-5-7-9-16)15-27-22-29-20(17-10-12-26-13-11-17)19(25)21(31)30(22)4/h5-17,22H,18-19H2,1-4H3,(H,30,32)(H,31,36);5-13,18H,14-15,25H2,1-4H3,(H,27,29)(H,28,32)/t22-;18-/m00/s1
InChIKeyRVYZSUIYVWGSCW-XHBOBUFASA-N
XLogP7.15
TPSA227.23 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.15
LogP ≤ 57.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze tert-butyl N-[(2S)-1-[(5-amino-1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate
CID 11318028
2-[(2-amino-3-phenylpropyl)amino]-3-methyl-5-(2-oxopyrrolidin-1-yl)-6-pyridin-4-ylpyrimidin-4-one
CID 22139600
2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-(1-hydroxyisoindol-2-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 91521412
tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate
CID 86726248
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
benzyl (4S,5S)-2,2-dimethyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[(4-pyridin-4-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 67406356
(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid
CID 68713650
5-[3-(aminomethyl)phenyl]-2-[(2-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 174414051
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate
CID 122600516
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(5-amino-1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(5-amino-1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate (CID 160744155) is tert-butyl N-[(2S)-1-[(5-amino-1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(5-amino-1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(5-amino-1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate is Cn1c(NC[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)nc(-c2ccncc2)c(-n2cccc2)c1=O.Cn1c(NC[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)nc(-c2ccncc2)c(N)c1=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[(5-amino-1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate?
The InChIKey is RVYZSUIYVWGSCW-XHBOBUFASA-N. The full InChI is InChI=1S/C28H32N6O3.C24H30N6O3/c1-28(2,3)37-27(36)31-22(18-20-10-6-5-7-11-20)19-30-26-32-23(21-12-14-29-15-13-21)24(25(35)33(26)4)34-16-8-9-17-34;1-24(2,3)33-23(32)28-18(14-16-8-6-5-7-9-16)15-27-22-29-20(17-10-12-26-13-11-17)19(25)21(31)30(22)4/h5-17,22H,18-19H2,1-4H3,(H,30,32)(H,31,36);5-13,18H,14-15,25H2,1-4H3,(H,27,29)(H,28,32)/t22-;18-/m00/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(5-amino-1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(5-amino-1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate has a molecular weight of 951.15 g/mol, XLogP of 7.15, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(5-amino-1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 160744155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).