2-[[2-[6-[4-[(2S)-2-(methoxycarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

C28H29N3O7 — CID 59111594

IUPAC2-[[2-[6-[4-[(2S)-2-(methoxycarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
SMILESCOC(=O)N[C@H]1CCCCC1Oc1ccc(Oc2ccc(CC(=O)Nc3ccccc3C(=O)O)cn2)cc1
InChIInChI=1S/C28H29N3O7/c1-36-28(35)31-23-8-4-5-9-24(23)37-19-11-13-20(14-12-19)38-26-15-10-18(17-29-26)16-25(32)30-22-7-3-2-6-21(22)27(33)34/h2-3,6-7,10-15,17,23-24H,4-5,8-9,16H2,1H3,(H,30,32)(H,31,35)(H,33,34)/t23-,24?/m0/s1
InChIKeyVNSFISKAMKHYKI-UXMRNZNESA-N
MW519.55 g/mol
LogP4.80
Rot. Bonds9

About 2-[[2-[6-[4-[(2S)-2-(methoxycarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-[4-[(2S)-2-(methoxycarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 59111594) has the molecular formula C28H29N3O7 and a molecular weight of 519.55 g/mol. Its IUPAC name is 2-[[2-[6-[4-[(2S)-2-(methoxycarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[6-[4-[(2S)-2-(methoxycarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
PubChem CID59111594
Molecular FormulaC28H29N3O7
Molecular Weight519.55 g/mol
Exact Mass519.20
IUPAC Name2-[[2-[6-[4-[(2S)-2-(methoxycarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
SMILESCOC(=O)N[C@H]1CCCCC1Oc1ccc(Oc2ccc(CC(=O)Nc3ccccc3C(=O)O)cn2)cc1
InChIInChI=1S/C28H29N3O7/c1-36-28(35)31-23-8-4-5-9-24(23)37-19-11-13-20(14-12-19)38-26-15-10-18(17-29-26)16-25(32)30-22-7-3-2-6-21(22)27(33)34/h2-3,6-7,10-15,17,23-24H,4-5,8-9,16H2,1H3,(H,30,32)(H,31,35)(H,33,34)/t23-,24?/m0/s1
InChIKeyVNSFISKAMKHYKI-UXMRNZNESA-N
XLogP4.80
TPSA136.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[6-[4-[(2S)-2-(methoxycarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[6-(4-cyclopentyloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602350
2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 22484910
2-[[2-[6-[4-[4-(cyclohexanecarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602285
2-[[2-[6-[4-(3-hydroxycyclohexyl)oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602156
2-[[2-[6-[4-[4-[(2-methylbenzoyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602196
2-[[2-[6-[4-[4-[(4-methoxyphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20781027
2-[[2-[6-[4-[4-[(6-chloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602270
2-[[2-[6-[6-(2-cyclohexylethoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602380
2-[[2-[6-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 148775591
2-[[2-[6-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 59111581
2-[[2-[6-[4-[4-[(4-chlorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602245
2-[[2-[6-(3-cyclohexyloxy-2-methylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602028

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[4-[(2S)-2-(methoxycarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[6-[4-[(2S)-2-(methoxycarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (CID 59111594) is 2-[[2-[6-[4-[(2S)-2-(methoxycarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[6-[4-[(2S)-2-(methoxycarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[6-[4-[(2S)-2-(methoxycarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is COC(=O)N[C@H]1CCCCC1Oc1ccc(Oc2ccc(CC(=O)Nc3ccccc3C(=O)O)cn2)cc1.
What is the InChIKey of 2-[[2-[6-[4-[(2S)-2-(methoxycarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?
The InChIKey is VNSFISKAMKHYKI-UXMRNZNESA-N. The full InChI is InChI=1S/C28H29N3O7/c1-36-28(35)31-23-8-4-5-9-24(23)37-19-11-13-20(14-12-19)38-26-15-10-18(17-29-26)16-25(32)30-22-7-3-2-6-21(22)27(33)34/h2-3,6-7,10-15,17,23-24H,4-5,8-9,16H2,1H3,(H,30,32)(H,31,35)(H,33,34)/t23-,24?/m0/s1.
What are the key properties of 2-[[2-[6-[4-[(2S)-2-(methoxycarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?
2-[[2-[6-[4-[(2S)-2-(methoxycarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 519.55 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-[4-[(2S)-2-(methoxycarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 59111594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).