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

C27H30N4O4 — CID 166560925

IUPAC3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid
SMILESCc1ccc(OC[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3cc(N)cc(C(=O)O)c3)cnc2N)cc1C
InChIInChI=1S/C27H30N4O4/c1-15-6-7-22(8-16(15)2)35-14-17-4-3-5-24(17)31-26(32)23-12-20(13-30-25(23)29)18-9-19(27(33)34)11-21(28)10-18/h6-13,17,24H,3-5,14,28H2,1-2H3,(H2,29,30)(H,31,32)(H,33,34)/t17-,24+/m1/s1
InChIKeyZEVOPGOWRSLZNL-OSPHWJPCSA-N
MW474.56 g/mol
LogP4.21
Rot. Bonds7

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

3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid (PubChem CID 166560925) 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-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid
PubChem CID166560925
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid
SMILESCc1ccc(OC[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3cc(N)cc(C(=O)O)c3)cnc2N)cc1C
InChIInChI=1S/C27H30N4O4/c1-15-6-7-22(8-16(15)2)35-14-17-4-3-5-24(17)31-26(32)23-12-20(13-30-25(23)29)18-9-19(27(33)34)11-21(28)10-18/h6-13,17,24H,3-5,14,28H2,1-2H3,(H2,29,30)(H,31,32)(H,33,34)/t17-,24+/m1/s1
InChIKeyZEVOPGOWRSLZNL-OSPHWJPCSA-N
XLogP4.21
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 ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid?
The IUPAC name of 3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid (CID 166560925) is 3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid is Cc1ccc(OC[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-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid?
The InChIKey is ZEVOPGOWRSLZNL-OSPHWJPCSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-15-6-7-22(8-16(15)2)35-14-17-4-3-5-24(17)31-26(32)23-12-20(13-30-25(23)29)18-9-19(27(33)34)11-21(28)10-18/h6-13,17,24H,3-5,14,28H2,1-2H3,(H2,29,30)(H,31,32)(H,33,34)/t17-,24+/m1/s1.
What are the key properties of 3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid?
3-amino-5-[6-amino-5-[[(1S,2S)-2-[(3,4-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid has a molecular weight of 474.56 g/mol, XLogP of 4.21, 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-dimethylphenoxy)methyl]cyclopentyl]carbamoyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 166560925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).