tert-butyl N-[1-(2,5-difluorophenyl)-6-[[5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7-phenylheptyl]amino]hexan-2-yl]carbamate

C35H51F2N3O6 — CID 58075902

IUPACtert-butyl N-[1-(2,5-difluorophenyl)-6-[[5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7-phenylheptyl]amino]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCNCCCC(=O)C(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1cc(F)ccc1F
InChIInChI=1S/C35H51F2N3O6/c1-34(2,3)45-32(43)39-27(23-25-22-26(36)17-18-28(25)37)15-10-11-19-38-20-12-16-30(41)31(42)29(21-24-13-8-7-9-14-24)40-33(44)46-35(4,5)6/h7-9,13-14,17-18,22,27,29,31,38,42H,10-12,15-16,19-21,23H2,1-6H3,(H,39,43)(H,40,44)
InChIKeyVKBHZJKQWJCNGH-UHFFFAOYSA-N
MW647.80 g/mol
LogP6.01
Rot. Bonds17

About tert-butyl N-[1-(2,5-difluorophenyl)-6-[[5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7-phenylheptyl]amino]hexan-2-yl]carbamate

tert-butyl N-[1-(2,5-difluorophenyl)-6-[[5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7-phenylheptyl]amino]hexan-2-yl]carbamate (PubChem CID 58075902) has the molecular formula C35H51F2N3O6 and a molecular weight of 647.80 g/mol. Its IUPAC name is tert-butyl N-[1-(2,5-difluorophenyl)-6-[[5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7-phenylheptyl]amino]hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2,5-difluorophenyl)-6-[[5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7-phenylheptyl]amino]hexan-2-yl]carbamate
PubChem CID58075902
Molecular FormulaC35H51F2N3O6
Molecular Weight647.80 g/mol
Exact Mass647.37
IUPAC Nametert-butyl N-[1-(2,5-difluorophenyl)-6-[[5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7-phenylheptyl]amino]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCNCCCC(=O)C(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1cc(F)ccc1F
InChIInChI=1S/C35H51F2N3O6/c1-34(2,3)45-32(43)39-27(23-25-22-26(36)17-18-28(25)37)15-10-11-19-38-20-12-16-30(41)31(42)29(21-24-13-8-7-9-14-24)40-33(44)46-35(4,5)6/h7-9,13-14,17-18,22,27,29,31,38,42H,10-12,15-16,19-21,23H2,1-6H3,(H,39,43)(H,40,44)
InChIKeyVKBHZJKQWJCNGH-UHFFFAOYSA-N
XLogP6.01
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.80
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-(2,5-difluorophenyl)-6-[[5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7-phenylheptyl]amino]hexan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-[(3-methylbutyl)carbamoyl]-1-phenylpentan-2-yl]carbamate
CID 5480981
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3,6-dihydroxy-5-methyldecan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 44342336
tert-butyl N-[(1S,2R)-1-benzyl-2-hydroxy-3-[[(2R,3S)-2-hydroxy-3-[[(2R)-2-hydroxy-2,3,3-trimethyl-butanoyl]amino]-4-phenyl-butyl]amino]propyl]carbamate
CID 481955
(S)-N-((2S,3R)-1-cyclohexyl-3-hydroxy-4-oxo-5-phenylpentan-2-yl)-2-(2-(3,5-difluorophenyl)acetamido)-4-methylpentanamide
CID 10459991
{(S)-1-[1-(8-Hydroxy-octylcarbamoyl)-1-methyl-2-phenyl-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 10530762
methyl (2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-phenylpropanoate
CID 10695695
{(S)-1-[1-(9-Hydroxy-nonylcarbamoyl)-1-methyl-2-phenyl-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 10769339
{1-[1-(1-Cyclohexylmethyl-2-hydroxy-5-methyl-hexylcarbamoyl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 14212887
[(2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-[(4-fluorophenyl)methyl]hex-5-enoate
CID 44201413
[(2R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate
CID 44201514
2-[(3S,6S,8Z,11R)-3-tert-butyl-11-[(4-fluorophenyl)methyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 44201563
2-[(6S,8E,12R)-12-[(4-fluorophenyl)methyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 44201759

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2,5-difluorophenyl)-6-[[5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7-phenylheptyl]amino]hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2,5-difluorophenyl)-6-[[5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7-phenylheptyl]amino]hexan-2-yl]carbamate (CID 58075902) is tert-butyl N-[1-(2,5-difluorophenyl)-6-[[5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7-phenylheptyl]amino]hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2,5-difluorophenyl)-6-[[5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7-phenylheptyl]amino]hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2,5-difluorophenyl)-6-[[5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7-phenylheptyl]amino]hexan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCCCNCCCC(=O)C(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[1-(2,5-difluorophenyl)-6-[[5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7-phenylheptyl]amino]hexan-2-yl]carbamate?
The InChIKey is VKBHZJKQWJCNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51F2N3O6/c1-34(2,3)45-32(43)39-27(23-25-22-26(36)17-18-28(25)37)15-10-11-19-38-20-12-16-30(41)31(42)29(21-24-13-8-7-9-14-24)40-33(44)46-35(4,5)6/h7-9,13-14,17-18,22,27,29,31,38,42H,10-12,15-16,19-21,23H2,1-6H3,(H,39,43)(H,40,44).
What are the key properties of tert-butyl N-[1-(2,5-difluorophenyl)-6-[[5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7-phenylheptyl]amino]hexan-2-yl]carbamate?
tert-butyl N-[1-(2,5-difluorophenyl)-6-[[5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7-phenylheptyl]amino]hexan-2-yl]carbamate has a molecular weight of 647.80 g/mol, XLogP of 6.01, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2,5-difluorophenyl)-6-[[5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7-phenylheptyl]amino]hexan-2-yl]carbamate is sourced from PubChem (CID 58075902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).