tert-butyl (2S)-3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

C35H49N5O9S2 — CID 70094054

IUPACtert-butyl (2S)-3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(C#CC/N=C(\N)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)s2)C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C35H49N5O9S2/c1-21-18-22(2)27(23(3)19-21)51(45,46)39-25(29(42)47-33(4,5)6)20-38-28(41)26-16-15-24(50-26)14-13-17-37-30(36)40(31(43)48-34(7,8)9)32(44)49-35(10,11)12/h15-16,18-19,25,39H,17,20H2,1-12H3,(H2,36,37)(H,38,41)/t25-/m0/s1
InChIKeyRMPIWTCDGLBEAD-VWLOTQADSA-N
MW747.94 g/mol
LogP4.93
Rot. Bonds8

About tert-butyl (2S)-3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

tert-butyl (2S)-3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (PubChem CID 70094054) has the molecular formula C35H49N5O9S2 and a molecular weight of 747.94 g/mol. Its IUPAC name is tert-butyl (2S)-3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
PubChem CID70094054
Molecular FormulaC35H49N5O9S2
Molecular Weight747.94 g/mol
Exact Mass747.30
IUPAC Nametert-butyl (2S)-3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(C#CC/N=C(\N)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)s2)C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C35H49N5O9S2/c1-21-18-22(2)27(23(3)19-21)51(45,46)39-25(29(42)47-33(4,5)6)20-38-28(41)26-16-15-24(50-26)14-13-17-37-30(36)40(31(43)48-34(7,8)9)32(44)49-35(10,11)12/h15-16,18-19,25,39H,17,20H2,1-12H3,(H2,36,37)(H,38,41)/t25-/m0/s1
InChIKeyRMPIWTCDGLBEAD-VWLOTQADSA-N
XLogP4.93
TPSA195.79 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.94
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (CID 70094054) is tert-butyl (2S)-3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(C#CC/N=C(\N)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)s2)C(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl (2S)-3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The InChIKey is RMPIWTCDGLBEAD-VWLOTQADSA-N. The full InChI is InChI=1S/C35H49N5O9S2/c1-21-18-22(2)27(23(3)19-21)51(45,46)39-25(29(42)47-33(4,5)6)20-38-28(41)26-16-15-24(50-26)14-13-17-37-30(36)40(31(43)48-34(7,8)9)32(44)49-35(10,11)12/h15-16,18-19,25,39H,17,20H2,1-12H3,(H2,36,37)(H,38,41)/t25-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
tert-butyl (2S)-3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate has a molecular weight of 747.94 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[[5-[3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]prop-1-ynyl]thiophene-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 70094054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).