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

C37H40FN5O6 — CID 86577909

IUPAC[(3S,6R)-6-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cnccc1CC[C@@H]1CN[C@H](COC(=O)NCc2ccc(F)cc2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H40FN5O6/c1-47-37(46)43-34(33(27-8-4-2-5-9-27)28-10-6-3-7-11-28)35(44)42-32-22-39-19-18-26(32)14-17-31-21-40-30(23-48-31)24-49-36(45)41-20-25-12-15-29(38)16-13-25/h2-13,15-16,18-19,22,30-31,33-34,40H,14,17,20-21,23-24H2,1H3,(H,41,45)(H,42,44)(H,43,46)/t30-,31+,34-/m0/s1
InChIKeySXJGSDJPTOKFDN-HHMOXRITSA-N
MW669.75 g/mol
LogP4.93
Rot. Bonds13

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

[(3S,6R)-6-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 86577909) has the molecular formula C37H40FN5O6 and a molecular weight of 669.75 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate
PubChem CID86577909
Molecular FormulaC37H40FN5O6
Molecular Weight669.75 g/mol
Exact Mass669.30
IUPAC Name[(3S,6R)-6-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cnccc1CC[C@@H]1CN[C@H](COC(=O)NCc2ccc(F)cc2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H40FN5O6/c1-47-37(46)43-34(33(27-8-4-2-5-9-27)28-10-6-3-7-11-28)35(44)42-32-22-39-19-18-26(32)14-17-31-21-40-30(23-48-31)24-49-36(45)41-20-25-12-15-29(38)16-13-25/h2-13,15-16,18-19,22,30-31,33-34,40H,14,17,20-21,23-24H2,1H3,(H,41,45)(H,42,44)(H,43,46)/t30-,31+,34-/m0/s1
InChIKeySXJGSDJPTOKFDN-HHMOXRITSA-N
XLogP4.93
TPSA139.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.75
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of [(3S,6R)-6-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate (CID 86577909) is [(3S,6R)-6-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate is COC(=O)N[C@H](C(=O)Nc1cnccc1CC[C@@H]1CN[C@H](COC(=O)NCc2ccc(F)cc2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,6R)-6-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is SXJGSDJPTOKFDN-HHMOXRITSA-N. The full InChI is InChI=1S/C37H40FN5O6/c1-47-37(46)43-34(33(27-8-4-2-5-9-27)28-10-6-3-7-11-28)35(44)42-32-22-39-19-18-26(32)14-17-31-21-40-30(23-48-31)24-49-36(45)41-20-25-12-15-29(38)16-13-25/h2-13,15-16,18-19,22,30-31,33-34,40H,14,17,20-21,23-24H2,1H3,(H,41,45)(H,42,44)(H,43,46)/t30-,31+,34-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
[(3S,6R)-6-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 669.75 g/mol, XLogP of 4.93, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 86577909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).