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

C27H36N2O5 — CID 110161292

IUPAC2-[[(1R,4S,5S)-4-hydroxy-5-(4-propan-2-ylanilino)cycloheptanecarbonyl]-[(2-methoxyphenyl)methyl]amino]acetic acid
SMILESCOc1ccccc1CN(CC(=O)O)C(=O)[C@@H]1CC[C@H](Nc2ccc(C(C)C)cc2)[C@@H](O)CC1
InChIInChI=1S/C27H36N2O5/c1-18(2)19-8-12-22(13-9-19)28-23-14-10-20(11-15-24(23)30)27(33)29(17-26(31)32)16-21-6-4-5-7-25(21)34-3/h4-9,12-13,18,20,23-24,28,30H,10-11,14-17H2,1-3H3,(H,31,32)/t20-,23+,24+/m1/s1
InChIKeyOYLUUGYXBXYHSX-QDSKXPNFSA-N
MW468.59 g/mol
LogP4.26
Rot. Bonds9

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

2-[[(1R,4S,5S)-4-hydroxy-5-(4-propan-2-ylanilino)cycloheptanecarbonyl]-[(2-methoxyphenyl)methyl]amino]acetic acid (PubChem CID 110161292) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-[[(1R,4S,5S)-4-hydroxy-5-(4-propan-2-ylanilino)cycloheptanecarbonyl]-[(2-methoxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1R,4S,5S)-4-hydroxy-5-(4-propan-2-ylanilino)cycloheptanecarbonyl]-[(2-methoxyphenyl)methyl]amino]acetic acid
PubChem CID110161292
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name2-[[(1R,4S,5S)-4-hydroxy-5-(4-propan-2-ylanilino)cycloheptanecarbonyl]-[(2-methoxyphenyl)methyl]amino]acetic acid
SMILESCOc1ccccc1CN(CC(=O)O)C(=O)[C@@H]1CC[C@H](Nc2ccc(C(C)C)cc2)[C@@H](O)CC1
InChIInChI=1S/C27H36N2O5/c1-18(2)19-8-12-22(13-9-19)28-23-14-10-20(11-15-24(23)30)27(33)29(17-26(31)32)16-21-6-4-5-7-25(21)34-3/h4-9,12-13,18,20,23-24,28,30H,10-11,14-17H2,1-3H3,(H,31,32)/t20-,23+,24+/m1/s1
InChIKeyOYLUUGYXBXYHSX-QDSKXPNFSA-N
XLogP4.26
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-ylanilino)cycloheptanecarbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid
CID 129457547
2-[[1-(cyclopentanecarbonyl)piperidine-4-carbonyl]-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 72881075
2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid
CID 110161281
2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-(2-phenylethyl)amino]acetic acid
CID 129455372
2-[acetyl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 82044282
2-[(2-methoxyphenyl)methyl-methylsulfonylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 113151198
2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-[(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptanecarbonyl]amino]acetic acid
CID 110161278
3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60833930
2-[butan-2-yl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 60833584
N-[(2-methoxyphenyl)methyl]-N'-(4-propan-2-ylphenyl)oxamide
CID 2175728
2-[(2-methoxyphenyl)methyl-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 124960458
N-[(R)-(2-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]cyclopropanecarboxamide
CID 171097068

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,4S,5S)-4-hydroxy-5-(4-propan-2-ylanilino)cycloheptanecarbonyl]-[(2-methoxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[(1R,4S,5S)-4-hydroxy-5-(4-propan-2-ylanilino)cycloheptanecarbonyl]-[(2-methoxyphenyl)methyl]amino]acetic acid (CID 110161292) is 2-[[(1R,4S,5S)-4-hydroxy-5-(4-propan-2-ylanilino)cycloheptanecarbonyl]-[(2-methoxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1R,4S,5S)-4-hydroxy-5-(4-propan-2-ylanilino)cycloheptanecarbonyl]-[(2-methoxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[(1R,4S,5S)-4-hydroxy-5-(4-propan-2-ylanilino)cycloheptanecarbonyl]-[(2-methoxyphenyl)methyl]amino]acetic acid is COc1ccccc1CN(CC(=O)O)C(=O)[C@@H]1CC[C@H](Nc2ccc(C(C)C)cc2)[C@@H](O)CC1.
What is the InChIKey of 2-[[(1R,4S,5S)-4-hydroxy-5-(4-propan-2-ylanilino)cycloheptanecarbonyl]-[(2-methoxyphenyl)methyl]amino]acetic acid?
The InChIKey is OYLUUGYXBXYHSX-QDSKXPNFSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-18(2)19-8-12-22(13-9-19)28-23-14-10-20(11-15-24(23)30)27(33)29(17-26(31)32)16-21-6-4-5-7-25(21)34-3/h4-9,12-13,18,20,23-24,28,30H,10-11,14-17H2,1-3H3,(H,31,32)/t20-,23+,24+/m1/s1.
What are the key properties of 2-[[(1R,4S,5S)-4-hydroxy-5-(4-propan-2-ylanilino)cycloheptanecarbonyl]-[(2-methoxyphenyl)methyl]amino]acetic acid?
2-[[(1R,4S,5S)-4-hydroxy-5-(4-propan-2-ylanilino)cycloheptanecarbonyl]-[(2-methoxyphenyl)methyl]amino]acetic acid has a molecular weight of 468.59 g/mol, XLogP of 4.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,4S,5S)-4-hydroxy-5-(4-propan-2-ylanilino)cycloheptanecarbonyl]-[(2-methoxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 110161292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).