[(3S,6R)-6-[2-[5-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]pyrimidin-4-yl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate

C36H39FN6O6 — CID 86577946

IUPAC[(3S,6R)-6-[2-[5-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]pyrimidin-4-yl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cncnc1CC[C@@H]1CN[C@H](COC(=O)NCc2ccc(F)cc2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H39FN6O6/c1-47-36(46)43-33(32(25-8-4-2-5-9-25)26-10-6-3-7-11-26)34(44)42-31-20-38-23-41-30(31)17-16-29-19-39-28(21-48-29)22-49-35(45)40-18-24-12-14-27(37)15-13-24/h2-15,20,23,28-29,32-33,39H,16-19,21-22H2,1H3,(H,40,45)(H,42,44)(H,43,46)/t28-,29+,33-/m0/s1
InChIKeyVBDMVTOBSYLRLP-FBXLTAPESA-N
MW670.74 g/mol
LogP4.33
Rot. Bonds13

About [(3S,6R)-6-[2-[5-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]pyrimidin-4-yl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate

[(3S,6R)-6-[2-[5-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]pyrimidin-4-yl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 86577946) has the molecular formula C36H39FN6O6 and a molecular weight of 670.74 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[5-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]pyrimidin-4-yl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[5-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]pyrimidin-4-yl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate
PubChem CID86577946
Molecular FormulaC36H39FN6O6
Molecular Weight670.74 g/mol
Exact Mass670.29
IUPAC Name[(3S,6R)-6-[2-[5-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]pyrimidin-4-yl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cncnc1CC[C@@H]1CN[C@H](COC(=O)NCc2ccc(F)cc2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H39FN6O6/c1-47-36(46)43-33(32(25-8-4-2-5-9-25)26-10-6-3-7-11-26)34(44)42-31-20-38-23-41-30(31)17-16-29-19-39-28(21-48-29)22-49-35(45)40-18-24-12-14-27(37)15-13-24/h2-15,20,23,28-29,32-33,39H,16-19,21-22H2,1H3,(H,40,45)(H,42,44)(H,43,46)/t28-,29+,33-/m0/s1
InChIKeyVBDMVTOBSYLRLP-FBXLTAPESA-N
XLogP4.33
TPSA152.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.74
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(3S,6R)-6-[2-[5-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]pyrimidin-4-yl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[5-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]pyrimidin-4-yl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of [(3S,6R)-6-[2-[5-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]pyrimidin-4-yl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate (CID 86577946) is [(3S,6R)-6-[2-[5-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]pyrimidin-4-yl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[5-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]pyrimidin-4-yl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[5-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]pyrimidin-4-yl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate is COC(=O)N[C@H](C(=O)Nc1cncnc1CC[C@@H]1CN[C@H](COC(=O)NCc2ccc(F)cc2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,6R)-6-[2-[5-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]pyrimidin-4-yl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is VBDMVTOBSYLRLP-FBXLTAPESA-N. The full InChI is InChI=1S/C36H39FN6O6/c1-47-36(46)43-33(32(25-8-4-2-5-9-25)26-10-6-3-7-11-26)34(44)42-31-20-38-23-41-30(31)17-16-29-19-39-28(21-48-29)22-49-35(45)40-18-24-12-14-27(37)15-13-24/h2-15,20,23,28-29,32-33,39H,16-19,21-22H2,1H3,(H,40,45)(H,42,44)(H,43,46)/t28-,29+,33-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[5-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]pyrimidin-4-yl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
[(3S,6R)-6-[2-[5-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]pyrimidin-4-yl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 670.74 g/mol, XLogP of 4.33, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[5-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]pyrimidin-4-yl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 86577946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).