benzhydryl (2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate

C39H55N3O7 — CID 10794635

IUPACbenzhydryl (2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCCCCCCCCN(CCC)C(=O)[C@@H]1OC(C(=O)OC(c2ccccc2)c2ccccc2)=C[C@H](NC(=O)OC(C)(C)C)[C@H]1NC(C)=O
InChIInChI=1S/C39H55N3O7/c1-7-9-10-11-12-13-20-26-42(25-8-2)36(44)35-33(40-28(3)43)31(41-38(46)49-39(4,5)6)27-32(47-35)37(45)48-34(29-21-16-14-17-22-29)30-23-18-15-19-24-30/h14-19,21-24,27,31,33-35H,7-13,20,25-26H2,1-6H3,(H,40,43)(H,41,46)/t31-,33+,35+/m0/s1
InChIKeyLJRFXKQHDUVVIG-LWKLBADKSA-N
MW677.88 g/mol
LogP6.99
Rot. Bonds17

About benzhydryl (2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate

benzhydryl (2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 10794635) has the molecular formula C39H55N3O7 and a molecular weight of 677.88 g/mol. Its IUPAC name is benzhydryl (2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID10794635
Molecular FormulaC39H55N3O7
Molecular Weight677.88 g/mol
Exact Mass677.40
IUPAC Namebenzhydryl (2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCCCCCCCCN(CCC)C(=O)[C@@H]1OC(C(=O)OC(c2ccccc2)c2ccccc2)=C[C@H](NC(=O)OC(C)(C)C)[C@H]1NC(C)=O
InChIInChI=1S/C39H55N3O7/c1-7-9-10-11-12-13-20-26-42(25-8-2)36(44)35-33(40-28(3)43)31(41-38(46)49-39(4,5)6)27-32(47-35)37(45)48-34(29-21-16-14-17-22-29)30-23-18-15-19-24-30/h14-19,21-24,27,31,33-35H,7-13,20,25-26H2,1-6H3,(H,40,43)(H,41,46)/t31-,33+,35+/m0/s1
InChIKeyLJRFXKQHDUVVIG-LWKLBADKSA-N
XLogP6.99
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.88
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of benzhydryl (2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 10794635) is benzhydryl (2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for benzhydryl (2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for benzhydryl (2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate is CCCCCCCCCN(CCC)C(=O)[C@@H]1OC(C(=O)OC(c2ccccc2)c2ccccc2)=C[C@H](NC(=O)OC(C)(C)C)[C@H]1NC(C)=O.
What is the InChIKey of benzhydryl (2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is LJRFXKQHDUVVIG-LWKLBADKSA-N. The full InChI is InChI=1S/C39H55N3O7/c1-7-9-10-11-12-13-20-26-42(25-8-2)36(44)35-33(40-28(3)43)31(41-38(46)49-39(4,5)6)27-32(47-35)37(45)48-34(29-21-16-14-17-22-29)30-23-18-15-19-24-30/h14-19,21-24,27,31,33-35H,7-13,20,25-26H2,1-6H3,(H,40,43)(H,41,46)/t31-,33+,35+/m0/s1.
What are the key properties of benzhydryl (2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate?
benzhydryl (2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 677.88 g/mol, XLogP of 6.99, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 10794635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).