[(2R)-2-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]propyl] 2,2,2-trifluoroacetate

C41H48F3N9O7 — CID 122441671

IUPAC[(2R)-2-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]propyl] 2,2,2-trifluoroacetate
SMILESCc1nc(C(=O)N[C@H](C)COC(=O)C(F)(F)F)ccc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C41H48F3N9O7/c1-23(22-59-38(57)41(42,43)44)47-36(55)32-19-18-31(24(2)48-32)27-10-6-25(7-11-27)20-33(34(45)54)53(30-16-14-28(15-17-30)35-49-51-52-50-35)37(56)29-12-8-26(9-13-29)21-46-39(58)60-40(3,4)5/h6-7,10-11,14-19,23,26,29,33H,8-9,12-13,20-22H2,1-5H3,(H2,45,54)(H,46,58)(H,47,55)(H,49,50,51,52)/t23-,26?,29?,33+/m1/s1
InChIKeyNDIZBFUYMXATBB-KVRKRAMMSA-N
MW835.88 g/mol
LogP5.22
Rot. Bonds14

About [(2R)-2-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]propyl] 2,2,2-trifluoroacetate

[(2R)-2-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]propyl] 2,2,2-trifluoroacetate (PubChem CID 122441671) has the molecular formula C41H48F3N9O7 and a molecular weight of 835.88 g/mol. Its IUPAC name is [(2R)-2-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]propyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R)-2-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]propyl] 2,2,2-trifluoroacetate
PubChem CID122441671
Molecular FormulaC41H48F3N9O7
Molecular Weight835.88 g/mol
Exact Mass835.36
IUPAC Name[(2R)-2-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]propyl] 2,2,2-trifluoroacetate
SMILESCc1nc(C(=O)N[C@H](C)COC(=O)C(F)(F)F)ccc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C41H48F3N9O7/c1-23(22-59-38(57)41(42,43)44)47-36(55)32-19-18-31(24(2)48-32)27-10-6-25(7-11-27)20-33(34(45)54)53(30-16-14-28(15-17-30)35-49-51-52-50-35)37(56)29-12-8-26(9-13-29)21-46-39(58)60-40(3,4)5/h6-7,10-11,14-19,23,26,29,33H,8-9,12-13,20-22H2,1-5H3,(H2,45,54)(H,46,58)(H,47,55)(H,49,50,51,52)/t23-,26?,29?,33+/m1/s1
InChIKeyNDIZBFUYMXATBB-KVRKRAMMSA-N
XLogP5.22
TPSA224.48 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.88
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [(2R)-2-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]propyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]propyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R)-2-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]propyl] 2,2,2-trifluoroacetate (CID 122441671) is [(2R)-2-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]propyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R)-2-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]propyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R)-2-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]propyl] 2,2,2-trifluoroacetate is Cc1nc(C(=O)N[C@H](C)COC(=O)C(F)(F)F)ccc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.
What is the InChIKey of [(2R)-2-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]propyl] 2,2,2-trifluoroacetate?
The InChIKey is NDIZBFUYMXATBB-KVRKRAMMSA-N. The full InChI is InChI=1S/C41H48F3N9O7/c1-23(22-59-38(57)41(42,43)44)47-36(55)32-19-18-31(24(2)48-32)27-10-6-25(7-11-27)20-33(34(45)54)53(30-16-14-28(15-17-30)35-49-51-52-50-35)37(56)29-12-8-26(9-13-29)21-46-39(58)60-40(3,4)5/h6-7,10-11,14-19,23,26,29,33H,8-9,12-13,20-22H2,1-5H3,(H2,45,54)(H,46,58)(H,47,55)(H,49,50,51,52)/t23-,26?,29?,33+/m1/s1.
What are the key properties of [(2R)-2-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]propyl] 2,2,2-trifluoroacetate?
[(2R)-2-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]propyl] 2,2,2-trifluoroacetate has a molecular weight of 835.88 g/mol, XLogP of 5.22, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]propyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 122441671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).