3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid

C37H40N2O5 — CID 66906013

IUPAC3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid
SMILESC[C@H](c1cccc2ccccc12)N(CC1CCN(C(=O)c2cccc(C(=O)O)c2)CC1c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C37H40N2O5/c1-25(31-19-11-15-26-14-8-9-18-32(26)31)39(36(43)44-37(2,3)4)23-30-20-21-38(24-33(30)27-12-6-5-7-13-27)34(40)28-16-10-17-29(22-28)35(41)42/h5-19,22,25,30,33H,20-21,23-24H2,1-4H3,(H,41,42)/t25-,30?,33?/m1/s1
InChIKeyKBWZLWHRITXWGD-HBLGMTFFSA-N
MW592.74 g/mol
LogP7.78
Rot. Bonds7

About 3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid

3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid (PubChem CID 66906013) has the molecular formula C37H40N2O5 and a molecular weight of 592.74 g/mol. Its IUPAC name is 3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid
PubChem CID66906013
Molecular FormulaC37H40N2O5
Molecular Weight592.74 g/mol
Exact Mass592.29
IUPAC Name3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid
SMILESC[C@H](c1cccc2ccccc12)N(CC1CCN(C(=O)c2cccc(C(=O)O)c2)CC1c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C37H40N2O5/c1-25(31-19-11-15-26-14-8-9-18-32(26)31)39(36(43)44-37(2,3)4)23-30-20-21-38(24-33(30)27-12-6-5-7-13-27)34(40)28-16-10-17-29(22-28)35(41)42/h5-19,22,25,30,33H,20-21,23-24H2,1-4H3,(H,41,42)/t25-,30?,33?/m1/s1
InChIKeyKBWZLWHRITXWGD-HBLGMTFFSA-N
XLogP7.78
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid?
The IUPAC name of 3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid (CID 66906013) is 3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid is C[C@H](c1cccc2ccccc12)N(CC1CCN(C(=O)c2cccc(C(=O)O)c2)CC1c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid?
The InChIKey is KBWZLWHRITXWGD-HBLGMTFFSA-N. The full InChI is InChI=1S/C37H40N2O5/c1-25(31-19-11-15-26-14-8-9-18-32(26)31)39(36(43)44-37(2,3)4)23-30-20-21-38(24-33(30)27-12-6-5-7-13-27)34(40)28-16-10-17-29(22-28)35(41)42/h5-19,22,25,30,33H,20-21,23-24H2,1-4H3,(H,41,42)/t25-,30?,33?/m1/s1.
What are the key properties of 3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid?
3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid has a molecular weight of 592.74 g/mol, XLogP of 7.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 66906013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).