2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid

C29H40N2O6 — CID 110161281

IUPAC2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid
SMILESCC(C)Oc1ccc(CN(CC(=O)O)C(=O)[C@@H]2CC[C@H](Nc3ccccc3OC(C)C)[C@@H](O)CC2)cc1
InChIInChI=1S/C29H40N2O6/c1-19(2)36-23-13-9-21(10-14-23)17-31(18-28(33)34)29(35)22-11-15-24(26(32)16-12-22)30-25-7-5-6-8-27(25)37-20(3)4/h5-10,13-14,19-20,22,24,26,30,32H,11-12,15-18H2,1-4H3,(H,33,34)/t22-,24+,26+/m1/s1
InChIKeyPKZJMFOUDWZRMB-CWDLOFLHSA-N
MW512.65 g/mol
LogP4.71
Rot. Bonds11

About 2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid

2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid (PubChem CID 110161281) has the molecular formula C29H40N2O6 and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid
PubChem CID110161281
Molecular FormulaC29H40N2O6
Molecular Weight512.65 g/mol
Exact Mass512.29
IUPAC Name2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid
SMILESCC(C)Oc1ccc(CN(CC(=O)O)C(=O)[C@@H]2CC[C@H](Nc3ccccc3OC(C)C)[C@@H](O)CC2)cc1
InChIInChI=1S/C29H40N2O6/c1-19(2)36-23-13-9-21(10-14-23)17-31(18-28(33)34)29(35)22-11-15-24(26(32)16-12-22)30-25-7-5-6-8-27(25)37-20(3)4/h5-10,13-14,19-20,22,24,26,30,32H,11-12,15-18H2,1-4H3,(H,33,34)/t22-,24+,26+/m1/s1
InChIKeyPKZJMFOUDWZRMB-CWDLOFLHSA-N
XLogP4.71
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid (CID 110161281) is 2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid is CC(C)Oc1ccc(CN(CC(=O)O)C(=O)[C@@H]2CC[C@H](Nc3ccccc3OC(C)C)[C@@H](O)CC2)cc1.
What is the InChIKey of 2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid?
The InChIKey is PKZJMFOUDWZRMB-CWDLOFLHSA-N. The full InChI is InChI=1S/C29H40N2O6/c1-19(2)36-23-13-9-21(10-14-23)17-31(18-28(33)34)29(35)22-11-15-24(26(32)16-12-22)30-25-7-5-6-8-27(25)37-20(3)4/h5-10,13-14,19-20,22,24,26,30,32H,11-12,15-18H2,1-4H3,(H,33,34)/t22-,24+,26+/m1/s1.
What are the key properties of 2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid?
2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid has a molecular weight of 512.65 g/mol, XLogP of 4.71, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 110161281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).