2-[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid

C29H46N2O5 — CID 67146943

IUPAC2-[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid
SMILESCN(C)C[C@@H]1CCCC[C@@]1(O)c1cccc(C(C(=O)O)C2(CNC(=O)OC(C)(C)C)CCCCC2)c1
InChIInChI=1S/C29H46N2O5/c1-27(2,3)36-26(34)30-20-28(15-8-6-9-16-28)24(25(32)33)21-12-11-14-22(18-21)29(35)17-10-7-13-23(29)19-31(4)5/h11-12,14,18,23-24,35H,6-10,13,15-17,19-20H2,1-5H3,(H,30,34)(H,32,33)/t23-,24?,29+/m0/s1
InChIKeySJFIKOUZYRKITP-QFTSJRPJSA-N
MW502.70 g/mol
LogP5.27
Rot. Bonds8

About 2-[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid

2-[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid (PubChem CID 67146943) has the molecular formula C29H46N2O5 and a molecular weight of 502.70 g/mol. Its IUPAC name is 2-[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid
PubChem CID67146943
Molecular FormulaC29H46N2O5
Molecular Weight502.70 g/mol
Exact Mass502.34
IUPAC Name2-[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid
SMILESCN(C)C[C@@H]1CCCC[C@@]1(O)c1cccc(C(C(=O)O)C2(CNC(=O)OC(C)(C)C)CCCCC2)c1
InChIInChI=1S/C29H46N2O5/c1-27(2,3)36-26(34)30-20-28(15-8-6-9-16-28)24(25(32)33)21-12-11-14-22(18-21)29(35)17-10-7-13-23(29)19-31(4)5/h11-12,14,18,23-24,35H,6-10,13,15-17,19-20H2,1-5H3,(H,30,34)(H,32,33)/t23-,24?,29+/m0/s1
InChIKeySJFIKOUZYRKITP-QFTSJRPJSA-N
XLogP5.27
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid (CID 67146943) is 2-[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid is CN(C)C[C@@H]1CCCC[C@@]1(O)c1cccc(C(C(=O)O)C2(CNC(=O)OC(C)(C)C)CCCCC2)c1.
What is the InChIKey of 2-[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid?
The InChIKey is SJFIKOUZYRKITP-QFTSJRPJSA-N. The full InChI is InChI=1S/C29H46N2O5/c1-27(2,3)36-26(34)30-20-28(15-8-6-9-16-28)24(25(32)33)21-12-11-14-22(18-21)29(35)17-10-7-13-23(29)19-31(4)5/h11-12,14,18,23-24,35H,6-10,13,15-17,19-20H2,1-5H3,(H,30,34)(H,32,33)/t23-,24?,29+/m0/s1.
What are the key properties of 2-[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid?
2-[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid has a molecular weight of 502.70 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 67146943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).