tert-butyl N-[1-[(2S)-2-[(4S)-4-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-oxo-4H-1,3-oxazol-2-yl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C41H52N6O8S — CID 10440286

IUPACtert-butyl N-[1-[(2S)-2-[(4S)-4-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-oxo-4H-1,3-oxazol-2-yl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2N=C([C@@H]3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(c3ccccc3)c3ccccc3)OC2=O)c(C)c1C
InChIInChI=1S/C41H52N6O8S/c1-25-24-32(53-7)26(2)27(3)35(25)56(51,52)46-39(42)43-22-14-20-30-38(49)54-36(44-30)31-21-15-23-47(31)37(48)34(45-40(50)55-41(4,5)6)33(28-16-10-8-11-17-28)29-18-12-9-13-19-29/h8-13,16-19,24,30-31,33-34H,14-15,20-23H2,1-7H3,(H,45,50)(H3,42,43,46)/t30-,31-,34?/m0/s1
InChIKeySNPNMUBOZHXXHP-FVVNGJPMSA-N
MW788.97 g/mol
LogP5.03
Rot. Bonds13

About tert-butyl N-[1-[(2S)-2-[(4S)-4-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-oxo-4H-1,3-oxazol-2-yl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

tert-butyl N-[1-[(2S)-2-[(4S)-4-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-oxo-4H-1,3-oxazol-2-yl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 10440286) has the molecular formula C41H52N6O8S and a molecular weight of 788.97 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S)-2-[(4S)-4-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-oxo-4H-1,3-oxazol-2-yl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2S)-2-[(4S)-4-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-oxo-4H-1,3-oxazol-2-yl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID10440286
Molecular FormulaC41H52N6O8S
Molecular Weight788.97 g/mol
Exact Mass788.36
IUPAC Nametert-butyl N-[1-[(2S)-2-[(4S)-4-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-oxo-4H-1,3-oxazol-2-yl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2N=C([C@@H]3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(c3ccccc3)c3ccccc3)OC2=O)c(C)c1C
InChIInChI=1S/C41H52N6O8S/c1-25-24-32(53-7)26(2)27(3)35(25)56(51,52)46-39(42)43-22-14-20-30-38(49)54-36(44-30)31-21-15-23-47(31)37(48)34(45-40(50)55-41(4,5)6)33(28-16-10-8-11-17-28)29-18-12-9-13-19-29/h8-13,16-19,24,30-31,33-34H,14-15,20-23H2,1-7H3,(H,45,50)(H3,42,43,46)/t30-,31-,34?/m0/s1
InChIKeySNPNMUBOZHXXHP-FVVNGJPMSA-N
XLogP5.03
TPSA191.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.97
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S)-2-[(4S)-4-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-oxo-4H-1,3-oxazol-2-yl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2S)-2-[(4S)-4-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-oxo-4H-1,3-oxazol-2-yl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 10440286) is tert-butyl N-[1-[(2S)-2-[(4S)-4-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-oxo-4H-1,3-oxazol-2-yl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2S)-2-[(4S)-4-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-oxo-4H-1,3-oxazol-2-yl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2S)-2-[(4S)-4-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-oxo-4H-1,3-oxazol-2-yl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2N=C([C@@H]3CCCN3C(=O)C(NC(=O)OC(C)(C)C)C(c3ccccc3)c3ccccc3)OC2=O)c(C)c1C.
What is the InChIKey of tert-butyl N-[1-[(2S)-2-[(4S)-4-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-oxo-4H-1,3-oxazol-2-yl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is SNPNMUBOZHXXHP-FVVNGJPMSA-N. The full InChI is InChI=1S/C41H52N6O8S/c1-25-24-32(53-7)26(2)27(3)35(25)56(51,52)46-39(42)43-22-14-20-30-38(49)54-36(44-30)31-21-15-23-47(31)37(48)34(45-40(50)55-41(4,5)6)33(28-16-10-8-11-17-28)29-18-12-9-13-19-29/h8-13,16-19,24,30-31,33-34H,14-15,20-23H2,1-7H3,(H,45,50)(H3,42,43,46)/t30-,31-,34?/m0/s1.
What are the key properties of tert-butyl N-[1-[(2S)-2-[(4S)-4-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-oxo-4H-1,3-oxazol-2-yl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
tert-butyl N-[1-[(2S)-2-[(4S)-4-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-oxo-4H-1,3-oxazol-2-yl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 788.97 g/mol, XLogP of 5.03, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2S)-2-[(4S)-4-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-oxo-4H-1,3-oxazol-2-yl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 10440286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).