tert-butyl (2S,4R)-2-[6-[[(2S)-3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-4-(difluoromethyl)-4-hydroxypiperidine-1-carboxylate

C38H51F2N5O8 — CID 170532709

IUPACtert-butyl (2S,4R)-2-[6-[[(2S)-3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-4-(difluoromethyl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc([C@@H]2C[C@@](O)(C(F)F)CCN2C(=O)OC(C)(C)C)nc1NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C1CC1)C1CC1
InChIInChI=1S/C38H51F2N5O8/c1-36(2,3)52-34(48)42-26-17-16-25(27-20-38(50,32(39)40)18-19-45(27)35(49)53-37(4,5)6)41-30(26)44-31(46)29(28(23-12-13-23)24-14-15-24)43-33(47)51-21-22-10-8-7-9-11-22/h7-11,16-17,23-24,27-29,32,50H,12-15,18-21H2,1-6H3,(H,42,48)(H,43,47)(H,41,44,46)/t27-,29-,38+/m0/s1
InChIKeyZKYSPMRFRCZSMJ-IMIWMFIYSA-N
MW743.85 g/mol
LogP7.17
Rot. Bonds11

About tert-butyl (2S,4R)-2-[6-[[(2S)-3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-4-(difluoromethyl)-4-hydroxypiperidine-1-carboxylate

tert-butyl (2S,4R)-2-[6-[[(2S)-3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-4-(difluoromethyl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 170532709) has the molecular formula C38H51F2N5O8 and a molecular weight of 743.85 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[6-[[(2S)-3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-4-(difluoromethyl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[6-[[(2S)-3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-4-(difluoromethyl)-4-hydroxypiperidine-1-carboxylate
PubChem CID170532709
Molecular FormulaC38H51F2N5O8
Molecular Weight743.85 g/mol
Exact Mass743.37
IUPAC Nametert-butyl (2S,4R)-2-[6-[[(2S)-3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-4-(difluoromethyl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc([C@@H]2C[C@@](O)(C(F)F)CCN2C(=O)OC(C)(C)C)nc1NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C1CC1)C1CC1
InChIInChI=1S/C38H51F2N5O8/c1-36(2,3)52-34(48)42-26-17-16-25(27-20-38(50,32(39)40)18-19-45(27)35(49)53-37(4,5)6)41-30(26)44-31(46)29(28(23-12-13-23)24-14-15-24)43-33(47)51-21-22-10-8-7-9-11-22/h7-11,16-17,23-24,27-29,32,50H,12-15,18-21H2,1-6H3,(H,42,48)(H,43,47)(H,41,44,46)/t27-,29-,38+/m0/s1
InChIKeyZKYSPMRFRCZSMJ-IMIWMFIYSA-N
XLogP7.17
TPSA168.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.85
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (2S,4R)-2-[6-[[(2S)-3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-4-(difluoromethyl)-4-hydroxypiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[6-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b][1,2,4]triazin-3-yl]-4-(difluoromethyl)-4-hydroxypiperidine-1-carboxylate
CID 166454831
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008
benzyl N-[2,2-dicyclopropyl-1-[5-[4,4-difluoro-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamate
CID 163289643
benzyl N-[(1S)-2,2-dicyclopropyl-1-[3-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]carbamate
CID 166454810
benzyl N-[(2S)-4-bromo-1,1-dicyclopropyl-3-oxobutan-2-yl]carbamate
CID 170598932
1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342
tert-butyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]azepane-1-carboxylate
CID 118488060
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
benzyl N-[(2S)-1,1-dicyclopropyl-3-[[(3R)-3-methyl-2-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1H-indol-6-yl]amino]-3-oxopropan-2-yl]carbamate
CID 177368633
benzyl N-[(2S,3R)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxobutan-2-yl]carbamate
CID 131878189

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[6-[[(2S)-3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-4-(difluoromethyl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[6-[[(2S)-3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-4-(difluoromethyl)-4-hydroxypiperidine-1-carboxylate (CID 170532709) is tert-butyl (2S,4R)-2-[6-[[(2S)-3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-4-(difluoromethyl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[6-[[(2S)-3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-4-(difluoromethyl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[6-[[(2S)-3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-4-(difluoromethyl)-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)Nc1ccc([C@@H]2C[C@@](O)(C(F)F)CCN2C(=O)OC(C)(C)C)nc1NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C1CC1)C1CC1.
What is the InChIKey of tert-butyl (2S,4R)-2-[6-[[(2S)-3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-4-(difluoromethyl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is ZKYSPMRFRCZSMJ-IMIWMFIYSA-N. The full InChI is InChI=1S/C38H51F2N5O8/c1-36(2,3)52-34(48)42-26-17-16-25(27-20-38(50,32(39)40)18-19-45(27)35(49)53-37(4,5)6)41-30(26)44-31(46)29(28(23-12-13-23)24-14-15-24)43-33(47)51-21-22-10-8-7-9-11-22/h7-11,16-17,23-24,27-29,32,50H,12-15,18-21H2,1-6H3,(H,42,48)(H,43,47)(H,41,44,46)/t27-,29-,38+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-[6-[[(2S)-3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-4-(difluoromethyl)-4-hydroxypiperidine-1-carboxylate?
tert-butyl (2S,4R)-2-[6-[[(2S)-3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-4-(difluoromethyl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 743.85 g/mol, XLogP of 7.17, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[6-[[(2S)-3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-4-(difluoromethyl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 170532709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).