3-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]-5-hydroxybenzoic acid

C27H29N3O5 — CID 166560949

IUPAC3-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]-5-hydroxybenzoic acid
SMILESCc1ccc(OC[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3cc(O)cc(C(=O)O)c3)cnc2N)cc1C
InChIInChI=1S/C27H29N3O5/c1-15-6-7-22(8-16(15)2)35-14-17-4-3-5-24(17)30-26(32)23-12-20(13-29-25(23)28)18-9-19(27(33)34)11-21(31)10-18/h6-13,17,24,31H,3-5,14H2,1-2H3,(H2,28,29)(H,30,32)(H,33,34)/t17-,24+/m1/s1
InChIKeyPVHPTUZYKTZKND-OSPHWJPCSA-N
MW475.55 g/mol
LogP4.33
Rot. Bonds7

About 3-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]-5-hydroxybenzoic acid

3-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]-5-hydroxybenzoic acid (PubChem CID 166560949) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]-5-hydroxybenzoic acid
PubChem CID166560949
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name3-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]-5-hydroxybenzoic acid
SMILESCc1ccc(OC[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3cc(O)cc(C(=O)O)c3)cnc2N)cc1C
InChIInChI=1S/C27H29N3O5/c1-15-6-7-22(8-16(15)2)35-14-17-4-3-5-24(17)30-26(32)23-12-20(13-29-25(23)28)18-9-19(27(33)34)11-21(31)10-18/h6-13,17,24,31H,3-5,14H2,1-2H3,(H2,28,29)(H,30,32)(H,33,34)/t17-,24+/m1/s1
InChIKeyPVHPTUZYKTZKND-OSPHWJPCSA-N
XLogP4.33
TPSA134.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid
CID 166560925
2-amino-5-[3-(aminomethyl)phenyl]-N-[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]pyridine-3-carboxamide
CID 166560947
3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid
CID 126644195
2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-(hydroxymethyl)-3-methylphenyl]pyridine-3-carboxamide
CID 126644947
2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyridine-3-carboxamide
CID 126644185
2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
CID 126644660
2-amino-5-(3-formyl-5-hydroxyphenyl)pyridine-3-carboxamide;4-(cyclopentyloxymethyl)-1,2-dimethylbenzene;methanol
CID 145269327
2-amino-5-(1-methylpyrazol-4-yl)-N-[(2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide
CID 126654149
2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]pyridine-3-carboxamide
CID 126644492
2-amino-5-(1-methylpyrazol-4-yl)-N-[(1S,2S)-2-(naphthalen-2-ylmethoxy)cyclopentyl]pyridine-3-carboxamide
CID 126644649
2-amino-5-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
CID 126644579
2-amino-5-(4-carbamoylphenyl)-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide;ethane;methanamine
CID 160968052

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]-5-hydroxybenzoic acid?
The IUPAC name of 3-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]-5-hydroxybenzoic acid (CID 166560949) is 3-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]-5-hydroxybenzoic acid.
What is the SMILES notation for 3-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]-5-hydroxybenzoic acid?
The canonical SMILES for 3-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]-5-hydroxybenzoic acid is Cc1ccc(OC[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3cc(O)cc(C(=O)O)c3)cnc2N)cc1C.
What is the InChIKey of 3-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]-5-hydroxybenzoic acid?
The InChIKey is PVHPTUZYKTZKND-OSPHWJPCSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-15-6-7-22(8-16(15)2)35-14-17-4-3-5-24(17)30-26(32)23-12-20(13-29-25(23)28)18-9-19(27(33)34)11-21(31)10-18/h6-13,17,24,31H,3-5,14H2,1-2H3,(H2,28,29)(H,30,32)(H,33,34)/t17-,24+/m1/s1.
What are the key properties of 3-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]-5-hydroxybenzoic acid?
3-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]-5-hydroxybenzoic acid has a molecular weight of 475.55 g/mol, XLogP of 4.33, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]-5-hydroxybenzoic acid is sourced from PubChem (CID 166560949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).