[(1R,2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propyl] methanesulfonate

C43H58F3N7O12S — CID 59366805

IUPAC[(1R,2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)Nc1ccc2ncccc2c1)[C@H](OS(C)(=O)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C43H58F3N7O12S/c1-40(2,3)62-37(57)48-20-22-53(23-21-49-38(58)63-41(4,5)6)32(54)25-31(51-39(59)64-42(7,8)9)35(55)52-33(36(56)50-29-17-18-30-27(24-29)12-11-19-47-30)34(65-66(10,60)61)26-13-15-28(16-14-26)43(44,45)46/h11-19,24,31,33-34H,20-23,25H2,1-10H3,(H,48,57)(H,49,58)(H,50,56)(H,51,59)(H,52,55)/t31-,33-,34+/m0/s1
InChIKeyLEDOFSNGHGTCAA-FZCBKRAZSA-N
MW954.03 g/mol
LogP5.56
Rot. Bonds17

About [(1R,2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propyl] methanesulfonate

[(1R,2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propyl] methanesulfonate (PubChem CID 59366805) has the molecular formula C43H58F3N7O12S and a molecular weight of 954.03 g/mol. Its IUPAC name is [(1R,2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propyl] methanesulfonate
PubChem CID59366805
Molecular FormulaC43H58F3N7O12S
Molecular Weight954.03 g/mol
Exact Mass953.38
IUPAC Name[(1R,2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)Nc1ccc2ncccc2c1)[C@H](OS(C)(=O)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C43H58F3N7O12S/c1-40(2,3)62-37(57)48-20-22-53(23-21-49-38(58)63-41(4,5)6)32(54)25-31(51-39(59)64-42(7,8)9)35(55)52-33(36(56)50-29-17-18-30-27(24-29)12-11-19-47-30)34(65-66(10,60)61)26-13-15-28(16-14-26)43(44,45)46/h11-19,24,31,33-34H,20-23,25H2,1-10H3,(H,48,57)(H,49,58)(H,50,56)(H,51,59)(H,52,55)/t31-,33-,34+/m0/s1
InChIKeyLEDOFSNGHGTCAA-FZCBKRAZSA-N
XLogP5.56
TPSA249.76 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.03
LogP ≤ 55.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R,2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propyl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propyl] methanesulfonate?
The IUPAC name of [(1R,2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propyl] methanesulfonate (CID 59366805) is [(1R,2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propyl] methanesulfonate.
What is the SMILES notation for [(1R,2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propyl] methanesulfonate?
The canonical SMILES for [(1R,2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propyl] methanesulfonate is CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)Nc1ccc2ncccc2c1)[C@H](OS(C)(=O)=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(1R,2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propyl] methanesulfonate?
The InChIKey is LEDOFSNGHGTCAA-FZCBKRAZSA-N. The full InChI is InChI=1S/C43H58F3N7O12S/c1-40(2,3)62-37(57)48-20-22-53(23-21-49-38(58)63-41(4,5)6)32(54)25-31(51-39(59)64-42(7,8)9)35(55)52-33(36(56)50-29-17-18-30-27(24-29)12-11-19-47-30)34(65-66(10,60)61)26-13-15-28(16-14-26)43(44,45)46/h11-19,24,31,33-34H,20-23,25H2,1-10H3,(H,48,57)(H,49,58)(H,50,56)(H,51,59)(H,52,55)/t31-,33-,34+/m0/s1.
What are the key properties of [(1R,2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propyl] methanesulfonate?
[(1R,2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propyl] methanesulfonate has a molecular weight of 954.03 g/mol, XLogP of 5.56, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propyl] methanesulfonate is sourced from PubChem (CID 59366805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).