[(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]carbamate

C40H44N4O6 — CID 127045156

IUPAC[(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)N[C@H]2CCc3ccccc32)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H44N4O6/c1-48-39(46)44-37(36(29-14-4-2-5-15-29)30-16-6-3-7-17-30)38(45)42-34-19-11-9-13-28(34)20-22-32-24-41-31(25-49-32)26-50-40(47)43-35-23-21-27-12-8-10-18-33(27)35/h2-19,31-32,35-37,41H,20-26H2,1H3,(H,42,45)(H,43,47)(H,44,46)/t31-,32+,35-,37-/m0/s1
InChIKeyHPWOWDGKGVPHHW-ZPULPCPSSA-N
MW676.81 g/mol
LogP5.89
Rot. Bonds12

About [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]carbamate

[(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 127045156) has the molecular formula C40H44N4O6 and a molecular weight of 676.81 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID127045156
Molecular FormulaC40H44N4O6
Molecular Weight676.81 g/mol
Exact Mass676.33
IUPAC Name[(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)N[C@H]2CCc3ccccc32)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H44N4O6/c1-48-39(46)44-37(36(29-14-4-2-5-15-29)30-16-6-3-7-17-30)38(45)42-34-19-11-9-13-28(34)20-22-32-24-41-31(25-49-32)26-50-40(47)43-35-23-21-27-12-8-10-18-33(27)35/h2-19,31-32,35-37,41H,20-26H2,1H3,(H,42,45)(H,43,47)(H,44,46)/t31-,32+,35-,37-/m0/s1
InChIKeyHPWOWDGKGVPHHW-ZPULPCPSSA-N
XLogP5.89
TPSA127.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.81
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]carbamate (CID 127045156) is [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)N[C@H]2CCc3ccccc32)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is HPWOWDGKGVPHHW-ZPULPCPSSA-N. The full InChI is InChI=1S/C40H44N4O6/c1-48-39(46)44-37(36(29-14-4-2-5-15-29)30-16-6-3-7-17-30)38(45)42-34-19-11-9-13-28(34)20-22-32-24-41-31(25-49-32)26-50-40(47)43-35-23-21-27-12-8-10-18-33(27)35/h2-19,31-32,35-37,41H,20-26H2,1H3,(H,42,45)(H,43,47)(H,44,46)/t31-,32+,35-,37-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]carbamate?
[(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 676.81 g/mol, XLogP of 5.89, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 127045156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).