tert-butyl 6-fluoro-2-[[5-[[(E,2S)-2-(methoxycarbonylamino)-7-(methylamino)-7-oxohept-5-enoyl]amino]-6-oxopyrimidin-1-yl]methyl]-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate

C30H35F4N7O7 — CID 146363745

IUPACtert-butyl 6-fluoro-2-[[5-[[(E,2S)-2-(methoxycarbonylamino)-7-(methylamino)-7-oxohept-5-enoyl]amino]-6-oxopyrimidin-1-yl]methyl]-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate
SMILESCNC(=O)/C=C/CC[C@H](NC(=O)OC)C(=O)Nc1cncn(Cc2nc3c(CCC(F)(F)F)cc(F)cc3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C30H35F4N7O7/c1-29(2,3)48-28(46)41-21-13-18(31)12-17(10-11-30(32,33)34)24(21)39-22(41)15-40-16-36-14-20(26(40)44)37-25(43)19(38-27(45)47-5)8-6-7-9-23(42)35-4/h7,9,12-14,16,19H,6,8,10-11,15H2,1-5H3,(H,35,42)(H,37,43)(H,38,45)/b9-7+/t19-/m0/s1
InChIKeyHHEYTVRCPYVVOT-XSBJJCPUSA-N
MW681.64 g/mol
LogP3.80
Rot. Bonds11

About tert-butyl 6-fluoro-2-[[5-[[(E,2S)-2-(methoxycarbonylamino)-7-(methylamino)-7-oxohept-5-enoyl]amino]-6-oxopyrimidin-1-yl]methyl]-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate

tert-butyl 6-fluoro-2-[[5-[[(E,2S)-2-(methoxycarbonylamino)-7-(methylamino)-7-oxohept-5-enoyl]amino]-6-oxopyrimidin-1-yl]methyl]-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate (PubChem CID 146363745) has the molecular formula C30H35F4N7O7 and a molecular weight of 681.64 g/mol. Its IUPAC name is tert-butyl 6-fluoro-2-[[5-[[(E,2S)-2-(methoxycarbonylamino)-7-(methylamino)-7-oxohept-5-enoyl]amino]-6-oxopyrimidin-1-yl]methyl]-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-2-[[5-[[(E,2S)-2-(methoxycarbonylamino)-7-(methylamino)-7-oxohept-5-enoyl]amino]-6-oxopyrimidin-1-yl]methyl]-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate
PubChem CID146363745
Molecular FormulaC30H35F4N7O7
Molecular Weight681.64 g/mol
Exact Mass681.25
IUPAC Nametert-butyl 6-fluoro-2-[[5-[[(E,2S)-2-(methoxycarbonylamino)-7-(methylamino)-7-oxohept-5-enoyl]amino]-6-oxopyrimidin-1-yl]methyl]-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate
SMILESCNC(=O)/C=C/CC[C@H](NC(=O)OC)C(=O)Nc1cncn(Cc2nc3c(CCC(F)(F)F)cc(F)cc3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C30H35F4N7O7/c1-29(2,3)48-28(46)41-21-13-18(31)12-17(10-11-30(32,33)34)24(21)39-22(41)15-40-16-36-14-20(26(40)44)37-25(43)19(38-27(45)47-5)8-6-7-9-23(42)35-4/h7,9,12-14,16,19H,6,8,10-11,15H2,1-5H3,(H,35,42)(H,37,43)(H,38,45)/b9-7+/t19-/m0/s1
InChIKeyHHEYTVRCPYVVOT-XSBJJCPUSA-N
XLogP3.80
TPSA175.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.64
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 6-fluoro-2-[[5-[[(E,2S)-2-(methoxycarbonylamino)-7-(methylamino)-7-oxohept-5-enoyl]amino]-6-oxopyrimidin-1-yl]methyl]-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-2-[[5-[[(E,2S)-2-(methoxycarbonylamino)-7-(methylamino)-7-oxohept-5-enoyl]amino]-6-oxopyrimidin-1-yl]methyl]-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-2-[[5-[[(E,2S)-2-(methoxycarbonylamino)-7-(methylamino)-7-oxohept-5-enoyl]amino]-6-oxopyrimidin-1-yl]methyl]-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate (CID 146363745) is tert-butyl 6-fluoro-2-[[5-[[(E,2S)-2-(methoxycarbonylamino)-7-(methylamino)-7-oxohept-5-enoyl]amino]-6-oxopyrimidin-1-yl]methyl]-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-2-[[5-[[(E,2S)-2-(methoxycarbonylamino)-7-(methylamino)-7-oxohept-5-enoyl]amino]-6-oxopyrimidin-1-yl]methyl]-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-2-[[5-[[(E,2S)-2-(methoxycarbonylamino)-7-(methylamino)-7-oxohept-5-enoyl]amino]-6-oxopyrimidin-1-yl]methyl]-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate is CNC(=O)/C=C/CC[C@H](NC(=O)OC)C(=O)Nc1cncn(Cc2nc3c(CCC(F)(F)F)cc(F)cc3n2C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 6-fluoro-2-[[5-[[(E,2S)-2-(methoxycarbonylamino)-7-(methylamino)-7-oxohept-5-enoyl]amino]-6-oxopyrimidin-1-yl]methyl]-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate?
The InChIKey is HHEYTVRCPYVVOT-XSBJJCPUSA-N. The full InChI is InChI=1S/C30H35F4N7O7/c1-29(2,3)48-28(46)41-21-13-18(31)12-17(10-11-30(32,33)34)24(21)39-22(41)15-40-16-36-14-20(26(40)44)37-25(43)19(38-27(45)47-5)8-6-7-9-23(42)35-4/h7,9,12-14,16,19H,6,8,10-11,15H2,1-5H3,(H,35,42)(H,37,43)(H,38,45)/b9-7+/t19-/m0/s1.
What are the key properties of tert-butyl 6-fluoro-2-[[5-[[(E,2S)-2-(methoxycarbonylamino)-7-(methylamino)-7-oxohept-5-enoyl]amino]-6-oxopyrimidin-1-yl]methyl]-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate?
tert-butyl 6-fluoro-2-[[5-[[(E,2S)-2-(methoxycarbonylamino)-7-(methylamino)-7-oxohept-5-enoyl]amino]-6-oxopyrimidin-1-yl]methyl]-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate has a molecular weight of 681.64 g/mol, XLogP of 3.80, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-2-[[5-[[(E,2S)-2-(methoxycarbonylamino)-7-(methylamino)-7-oxohept-5-enoyl]amino]-6-oxopyrimidin-1-yl]methyl]-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 146363745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).