tert-butyl (3S)-3-[[4-[6-[[(Z)-N-hydroxy-C-methylcarbonimidoyl]carbamoyl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C52H64N14O7 — CID 172961867

IUPACtert-butyl (3S)-3-[[4-[6-[[(Z)-N-hydroxy-C-methylcarbonimidoyl]carbamoyl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESC/C(=N/O)NC(=O)c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C)c[nH]c2c1.Cc1noc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C)c[nH]c3c2)n1
InChIInChI=1S/C26H33N7O4.C26H31N7O3/c1-15-12-28-24(30-18-7-6-10-33(14-18)25(35)37-26(3,4)5)31-22(15)20-13-27-21-11-17(8-9-19(20)21)23(34)29-16(2)32-36;1-15-12-28-24(30-18-7-6-10-33(14-18)25(34)35-26(3,4)5)31-22(15)20-13-27-21-11-17(8-9-19(20)21)23-29-16(2)32-36-23/h8-9,11-13,18,27,36H,6-7,10,14H2,1-5H3,(H,28,30,31)(H,29,32,34);8-9,11-13,18,27H,6-7,10,14H2,1-5H3,(H,28,30,31)/t2*18-/m00/s1
InChIKeySCPLJYCGYPEHID-LNPUJZQQSA-N
MW997.17 g/mol
LogP9.39
Rot. Bonds8

About tert-butyl (3S)-3-[[4-[6-[[(Z)-N-hydroxy-C-methylcarbonimidoyl]carbamoyl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[6-[[(Z)-N-hydroxy-C-methylcarbonimidoyl]carbamoyl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 172961867) has the molecular formula C52H64N14O7 and a molecular weight of 997.17 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[6-[[(Z)-N-hydroxy-C-methylcarbonimidoyl]carbamoyl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[6-[[(Z)-N-hydroxy-C-methylcarbonimidoyl]carbamoyl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID172961867
Molecular FormulaC52H64N14O7
Molecular Weight997.17 g/mol
Exact Mass996.51
IUPAC Nametert-butyl (3S)-3-[[4-[6-[[(Z)-N-hydroxy-C-methylcarbonimidoyl]carbamoyl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESC/C(=N/O)NC(=O)c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C)c[nH]c2c1.Cc1noc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C)c[nH]c3c2)n1
InChIInChI=1S/C26H33N7O4.C26H31N7O3/c1-15-12-28-24(30-18-7-6-10-33(14-18)25(35)37-26(3,4)5)31-22(15)20-13-27-21-11-17(8-9-19(20)21)23(34)29-16(2)32-36;1-15-12-28-24(30-18-7-6-10-33(14-18)25(34)35-26(3,4)5)31-22(15)20-13-27-21-11-17(8-9-19(20)21)23-29-16(2)32-36-23/h8-9,11-13,18,27,36H,6-7,10,14H2,1-5H3,(H,28,30,31)(H,29,32,34);8-9,11-13,18,27H,6-7,10,14H2,1-5H3,(H,28,30,31)/t2*18-/m00/s1
InChIKeySCPLJYCGYPEHID-LNPUJZQQSA-N
XLogP9.39
TPSA266.89 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500997.17
LogP ≤ 59.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[[4-[6-[[(Z)-N-hydroxy-C-methylcarbonimidoyl]carbamoyl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[[5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-amine
CID 163526416
tert-butyl (3S)-3-[[4-[6-[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1-methylcyclopropanecarbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142624252
tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444274
tert-butyl (3S)-3-[[4-[6-(1-methylpyrazol-3-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751807
tert-butyl (3S)-3-[[4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751833
tert-butyl (3S)-3-[[4-[6-[(3R)-3-cyanopyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751793
tert-butyl (3S)-3-[[4-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751842
tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide
CID 163561932
tert-butyl (3R)-3-[[4-(1H-indol-3-yl)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]piperidine-1-carboxylate
CID 163210225
tert-butyl (3R)-3-[[(3S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]piperidin-3-yl]carbamoyl]piperidine-1-carboxylate
CID 51960707
tert-butyl (3S)-3-[[4-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;deuteriomethanethiol;methyl carbonochloridate;methyl 6-chloro-3-[5-methyl-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 167601931
tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide)
CID 163637537

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[6-[[(Z)-N-hydroxy-C-methylcarbonimidoyl]carbamoyl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[6-[[(Z)-N-hydroxy-C-methylcarbonimidoyl]carbamoyl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 172961867) is tert-butyl (3S)-3-[[4-[6-[[(Z)-N-hydroxy-C-methylcarbonimidoyl]carbamoyl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[6-[[(Z)-N-hydroxy-C-methylcarbonimidoyl]carbamoyl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[6-[[(Z)-N-hydroxy-C-methylcarbonimidoyl]carbamoyl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is C/C(=N/O)NC(=O)c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C)c[nH]c2c1.Cc1noc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C)c[nH]c3c2)n1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[6-[[(Z)-N-hydroxy-C-methylcarbonimidoyl]carbamoyl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is SCPLJYCGYPEHID-LNPUJZQQSA-N. The full InChI is InChI=1S/C26H33N7O4.C26H31N7O3/c1-15-12-28-24(30-18-7-6-10-33(14-18)25(35)37-26(3,4)5)31-22(15)20-13-27-21-11-17(8-9-19(20)21)23(34)29-16(2)32-36;1-15-12-28-24(30-18-7-6-10-33(14-18)25(34)35-26(3,4)5)31-22(15)20-13-27-21-11-17(8-9-19(20)21)23-29-16(2)32-36-23/h8-9,11-13,18,27,36H,6-7,10,14H2,1-5H3,(H,28,30,31)(H,29,32,34);8-9,11-13,18,27H,6-7,10,14H2,1-5H3,(H,28,30,31)/t2*18-/m00/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[6-[[(Z)-N-hydroxy-C-methylcarbonimidoyl]carbamoyl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[6-[[(Z)-N-hydroxy-C-methylcarbonimidoyl]carbamoyl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 997.17 g/mol, XLogP of 9.39, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[6-[[(Z)-N-hydroxy-C-methylcarbonimidoyl]carbamoyl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 172961867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).