2-[(3S,4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidin-3-yl]oxyacetic acid

C35H42N2O7 — CID 11848056

IUPAC2-[(3S,4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidin-3-yl]oxyacetic acid
SMILESCOCCCOc1cc(CN(C(=O)[C@H]2CNC[C@@H](OCC(=O)O)[C@@H]2c2cccc(-c3ccccc3)c2)C2CC2)cc(OC)c1
InChIInChI=1S/C35H42N2O7/c1-41-14-7-15-43-30-17-24(16-29(19-30)42-2)22-37(28-12-13-28)35(40)31-20-36-21-32(44-23-33(38)39)34(31)27-11-6-10-26(18-27)25-8-4-3-5-9-25/h3-6,8-11,16-19,28,31-32,34,36H,7,12-15,20-23H2,1-2H3,(H,38,39)/t31-,32+,34+/m0/s1
InChIKeyJWMIAPHASYIVLX-VOTWKOMSSA-N
MW602.73 g/mol
LogP4.74
Rot. Bonds15

About 2-[(3S,4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidin-3-yl]oxyacetic acid

2-[(3S,4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidin-3-yl]oxyacetic acid (PubChem CID 11848056) has the molecular formula C35H42N2O7 and a molecular weight of 602.73 g/mol. Its IUPAC name is 2-[(3S,4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3S,4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidin-3-yl]oxyacetic acid
PubChem CID11848056
Molecular FormulaC35H42N2O7
Molecular Weight602.73 g/mol
Exact Mass602.30
IUPAC Name2-[(3S,4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidin-3-yl]oxyacetic acid
SMILESCOCCCOc1cc(CN(C(=O)[C@H]2CNC[C@@H](OCC(=O)O)[C@@H]2c2cccc(-c3ccccc3)c2)C2CC2)cc(OC)c1
InChIInChI=1S/C35H42N2O7/c1-41-14-7-15-43-30-17-24(16-29(19-30)42-2)22-37(28-12-13-28)35(40)31-20-36-21-32(44-23-33(38)39)34(31)27-11-6-10-26(18-27)25-8-4-3-5-9-25/h3-6,8-11,16-19,28,31-32,34,36H,7,12-15,20-23H2,1-2H3,(H,38,39)/t31-,32+,34+/m0/s1
InChIKeyJWMIAPHASYIVLX-VOTWKOMSSA-N
XLogP4.74
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.73
LogP ≤ 54.74
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 2-[(3S,4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[(3S,4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidin-3-yl]oxyacetic acid (CID 11848056) is 2-[(3S,4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3S,4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(3S,4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidin-3-yl]oxyacetic acid is COCCCOc1cc(CN(C(=O)[C@H]2CNC[C@@H](OCC(=O)O)[C@@H]2c2cccc(-c3ccccc3)c2)C2CC2)cc(OC)c1.
What is the InChIKey of 2-[(3S,4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidin-3-yl]oxyacetic acid?
The InChIKey is JWMIAPHASYIVLX-VOTWKOMSSA-N. The full InChI is InChI=1S/C35H42N2O7/c1-41-14-7-15-43-30-17-24(16-29(19-30)42-2)22-37(28-12-13-28)35(40)31-20-36-21-32(44-23-33(38)39)34(31)27-11-6-10-26(18-27)25-8-4-3-5-9-25/h3-6,8-11,16-19,28,31-32,34,36H,7,12-15,20-23H2,1-2H3,(H,38,39)/t31-,32+,34+/m0/s1.
What are the key properties of 2-[(3S,4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidin-3-yl]oxyacetic acid?
2-[(3S,4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidin-3-yl]oxyacetic acid has a molecular weight of 602.73 g/mol, XLogP of 4.74, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidin-3-yl]oxyacetic acid is sourced from PubChem (CID 11848056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).