3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid

C27H30N4O4 — CID 126644195

IUPAC3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid
SMILESCc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3cc(N)cc(C(=O)O)c3)cnc2N)cc1C
InChIInChI=1S/C27H30N4O4/c1-15-6-7-17(8-16(15)2)14-35-24-5-3-4-23(24)31-26(32)22-12-20(13-30-25(22)29)18-9-19(27(33)34)11-21(28)10-18/h6-13,23-24H,3-5,14,28H2,1-2H3,(H2,29,30)(H,31,32)(H,33,34)/t23-,24-/m0/s1
InChIKeyLUVKMLLQMCZBGO-ZEQRLZLVSA-N
MW474.56 g/mol
LogP4.10
Rot. Bonds7

About 3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid

3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid (PubChem CID 126644195) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid
PubChem CID126644195
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid
SMILESCc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3cc(N)cc(C(=O)O)c3)cnc2N)cc1C
InChIInChI=1S/C27H30N4O4/c1-15-6-7-17(8-16(15)2)14-35-24-5-3-4-23(24)31-26(32)22-12-20(13-30-25(22)29)18-9-19(27(33)34)11-21(28)10-18/h6-13,23-24H,3-5,14,28H2,1-2H3,(H2,29,30)(H,31,32)(H,33,34)/t23-,24-/m0/s1
InChIKeyLUVKMLLQMCZBGO-ZEQRLZLVSA-N
XLogP4.10
TPSA140.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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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-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
3-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]-5-hydroxybenzoic acid
CID 166560949
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-[(2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide
CID 126654149
2-amino-N-[(2S)-2-[(4-chlorophenyl)methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 126654151
2-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 126654169
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-(1-methylpyrazol-4-yl)-N-[(1S,2S)-2-(naphthalen-2-ylmethoxy)cyclopentyl]pyridine-3-carboxamide
CID 126644649
2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 126644105

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid?
The IUPAC name of 3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid (CID 126644195) is 3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid is Cc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3cc(N)cc(C(=O)O)c3)cnc2N)cc1C.
What is the InChIKey of 3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid?
The InChIKey is LUVKMLLQMCZBGO-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-15-6-7-17(8-16(15)2)14-35-24-5-3-4-23(24)31-26(32)22-12-20(13-30-25(22)29)18-9-19(27(33)34)11-21(28)10-18/h6-13,23-24H,3-5,14,28H2,1-2H3,(H2,29,30)(H,31,32)(H,33,34)/t23-,24-/m0/s1.
What are the key properties of 3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid?
3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid has a molecular weight of 474.56 g/mol, XLogP of 4.10, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 126644195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).