1,7-diphenylheptan-4-yl (2S)-1-[[(2R)-1-phenyl-3-phosphonooxypropan-2-yl]carbamoyl]piperidine-2-carboxylate

C35H45N2O7P — CID 11181229

IUPAC1,7-diphenylheptan-4-yl (2S)-1-[[(2R)-1-phenyl-3-phosphonooxypropan-2-yl]carbamoyl]piperidine-2-carboxylate
SMILESO=C(OC(CCCc1ccccc1)CCCc1ccccc1)[C@@H]1CCCCN1C(=O)N[C@@H](COP(=O)(O)O)Cc1ccccc1
InChIInChI=1S/C35H45N2O7P/c38-34(44-32(22-12-20-28-14-4-1-5-15-28)23-13-21-29-16-6-2-7-17-29)33-24-10-11-25-37(33)35(39)36-31(27-43-45(40,41)42)26-30-18-8-3-9-19-30/h1-9,14-19,31-33H,10-13,20-27H2,(H,36,39)(H2,40,41,42)/t31-,33+/m1/s1
InChIKeyMFFCCSRABYHCPY-VTIYRKAUSA-N
MW636.73 g/mol
LogP6.23
Rot. Bonds16

About 1,7-diphenylheptan-4-yl (2S)-1-[[(2R)-1-phenyl-3-phosphonooxypropan-2-yl]carbamoyl]piperidine-2-carboxylate

1,7-diphenylheptan-4-yl (2S)-1-[[(2R)-1-phenyl-3-phosphonooxypropan-2-yl]carbamoyl]piperidine-2-carboxylate (PubChem CID 11181229) has the molecular formula C35H45N2O7P and a molecular weight of 636.73 g/mol. Its IUPAC name is 1,7-diphenylheptan-4-yl (2S)-1-[[(2R)-1-phenyl-3-phosphonooxypropan-2-yl]carbamoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name1,7-diphenylheptan-4-yl (2S)-1-[[(2R)-1-phenyl-3-phosphonooxypropan-2-yl]carbamoyl]piperidine-2-carboxylate
PubChem CID11181229
Molecular FormulaC35H45N2O7P
Molecular Weight636.73 g/mol
Exact Mass636.30
IUPAC Name1,7-diphenylheptan-4-yl (2S)-1-[[(2R)-1-phenyl-3-phosphonooxypropan-2-yl]carbamoyl]piperidine-2-carboxylate
SMILESO=C(OC(CCCc1ccccc1)CCCc1ccccc1)[C@@H]1CCCCN1C(=O)N[C@@H](COP(=O)(O)O)Cc1ccccc1
InChIInChI=1S/C35H45N2O7P/c38-34(44-32(22-12-20-28-14-4-1-5-15-28)23-13-21-29-16-6-2-7-17-29)33-24-10-11-25-37(33)35(39)36-31(27-43-45(40,41)42)26-30-18-8-3-9-19-30/h1-9,14-19,31-33H,10-13,20-27H2,(H,36,39)(H2,40,41,42)/t31-,33+/m1/s1
InChIKeyMFFCCSRABYHCPY-VTIYRKAUSA-N
XLogP6.23
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.73
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,7-diphenylheptan-4-yl (2S)-1-[[(2R)-1-phenyl-3-phosphonooxypropan-2-yl]carbamoyl]piperidine-2-carboxylate?
The IUPAC name of 1,7-diphenylheptan-4-yl (2S)-1-[[(2R)-1-phenyl-3-phosphonooxypropan-2-yl]carbamoyl]piperidine-2-carboxylate (CID 11181229) is 1,7-diphenylheptan-4-yl (2S)-1-[[(2R)-1-phenyl-3-phosphonooxypropan-2-yl]carbamoyl]piperidine-2-carboxylate.
What is the SMILES notation for 1,7-diphenylheptan-4-yl (2S)-1-[[(2R)-1-phenyl-3-phosphonooxypropan-2-yl]carbamoyl]piperidine-2-carboxylate?
The canonical SMILES for 1,7-diphenylheptan-4-yl (2S)-1-[[(2R)-1-phenyl-3-phosphonooxypropan-2-yl]carbamoyl]piperidine-2-carboxylate is O=C(OC(CCCc1ccccc1)CCCc1ccccc1)[C@@H]1CCCCN1C(=O)N[C@@H](COP(=O)(O)O)Cc1ccccc1.
What is the InChIKey of 1,7-diphenylheptan-4-yl (2S)-1-[[(2R)-1-phenyl-3-phosphonooxypropan-2-yl]carbamoyl]piperidine-2-carboxylate?
The InChIKey is MFFCCSRABYHCPY-VTIYRKAUSA-N. The full InChI is InChI=1S/C35H45N2O7P/c38-34(44-32(22-12-20-28-14-4-1-5-15-28)23-13-21-29-16-6-2-7-17-29)33-24-10-11-25-37(33)35(39)36-31(27-43-45(40,41)42)26-30-18-8-3-9-19-30/h1-9,14-19,31-33H,10-13,20-27H2,(H,36,39)(H2,40,41,42)/t31-,33+/m1/s1.
What are the key properties of 1,7-diphenylheptan-4-yl (2S)-1-[[(2R)-1-phenyl-3-phosphonooxypropan-2-yl]carbamoyl]piperidine-2-carboxylate?
1,7-diphenylheptan-4-yl (2S)-1-[[(2R)-1-phenyl-3-phosphonooxypropan-2-yl]carbamoyl]piperidine-2-carboxylate has a molecular weight of 636.73 g/mol, XLogP of 6.23, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-diphenylheptan-4-yl (2S)-1-[[(2R)-1-phenyl-3-phosphonooxypropan-2-yl]carbamoyl]piperidine-2-carboxylate is sourced from PubChem (CID 11181229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).